PubChemLite - Chembl377820 (C23H29ClN6O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCCCN(C)C)Cl)C

InChI

InChI=1S/C23H29ClN6O2S/c1-15-11-16(2)22(17(3)12-15)30-23(26-27-28-30)33-14-21(31)25-20-8-7-18(13-19(20)24)32-10-6-9-29(4)5/h7-8,11-13H,6,9-10,14H2,1-5H3,(H,25,31)

InChIKey

CNMYEWZVDOUQOP-UHFFFAOYSA-N

Compound name

N-[2-chloro-4-[3-(dimethylamino)propoxy]phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide

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]+	489.18340	217.5
[M+Na]+	511.16534	225.6
[M-H]-	487.16884	224.3
[M+NH4]+	506.20994	223.4
[M+K]+	527.13928	218.8
[M+H-H2O]+	471.17338	206.5
[M+HCOO]-	533.17432	228.1
[M+CH3COO]-	547.18997	245.4
[M+Na-2H]-	509.15079	213.5
[M]+	488.17557	227.7
[M]-	488.17667	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.18340

217.5

[M+Na]+

511.16534

225.6

[M-H]-

487.16884

224.3

[M+NH4]+

506.20994

223.4

[M+K]+

527.13928

218.8

[M+H-H2O]+

471.17338

206.5

[M+HCOO]-

533.17432

228.1

[M+CH3COO]-

547.18997

245.4

[M+Na-2H]-

509.15079

213.5

[M]+

488.17557

227.7

[M]-

488.17667

227.7

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

Chembl377820

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe