PubChemLite - Tetrazolyl compound, 2 (C24H21Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)C(=O)O

InChI

InChI=1S/C24H21Cl2N5O3S/c1-24(2,22(33)34)10-9-14-3-7-19(17(25)11-14)27-21(32)13-35-23-28-29-30-31(23)20-8-6-16(12-18(20)26)15-4-5-15/h3,6-8,11-12,15H,4-5,13H2,1-2H3,(H,27,32)(H,33,34)

InChIKey

VTDODEQREQSSAV-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)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]+	530.08148	213.5
[M+Na]+	552.06342	227.4
[M-H]-	528.06692	217.9
[M+NH4]+	547.10802	213.5
[M+K]+	568.03736	215.0
[M+H-H2O]+	512.07146	201.3
[M+HCOO]-	574.07240	212.7
[M+CH3COO]-	588.08805	218.8
[M+Na-2H]-	550.04887	210.0
[M]+	529.07365	216.6
[M]-	529.07475	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.08148

213.5

[M+Na]+

552.06342

227.4

[M-H]-

528.06692

217.9

[M+NH4]+

547.10802

213.5

[M+K]+

568.03736

215.0

[M+H-H2O]+

512.07146

201.3

[M+HCOO]-

574.07240

212.7

[M+CH3COO]-

588.08805

218.8

[M+Na-2H]-

550.04887

210.0

[M]+

529.07365

216.6

[M]-

529.07475

216.6

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

Tetrazolyl compound, 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe