PubChemLite - 3-butynoic acid, 4-[3-chloro-4-[[[[1-[2-chloro-5-(dimethylamino)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl- (C23H22Cl2N6O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)N(C)C)Cl)Cl)C(=O)O

InChI

InChI=1S/C23H22Cl2N6O3S/c1-23(2,21(33)34)10-9-14-5-8-18(17(25)11-14)26-20(32)13-35-22-27-28-29-31(22)19-12-15(30(3)4)6-7-16(19)24/h5-8,11-12H,13H2,1-4H3,(H,26,32)(H,33,34)

InChIKey

DJBYAGMFCMXBPE-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[1-[2-chloro-5-(dimethylamino)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	533.09242	224.5
[M+Na]+	555.07436	232.8
[M-H]-	531.07786	226.2
[M+NH4]+	550.11896	226.8
[M+K]+	571.04830	225.8
[M+H-H2O]+	515.08240	208.6
[M+HCOO]-	577.08334	222.0
[M+CH3COO]-	591.09899	246.6
[M+Na-2H]-	553.05981	219.3
[M]+	532.08459	225.3
[M]-	532.08569	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.09242

224.5

[M+Na]+

555.07436

232.8

[M-H]-

531.07786

226.2

[M+NH4]+

550.11896

226.8

[M+K]+

571.04830

225.8

[M+H-H2O]+

515.08240

208.6

[M+HCOO]-

577.08334

222.0

[M+CH3COO]-

591.09899

246.6

[M+Na-2H]-

553.05981

219.3

[M]+

532.08459

225.3

[M]-

532.08569

225.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-butynoic acid, 4-[3-chloro-4-[[[[1-[2-chloro-5-(dimethylamino)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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