PubChemLite - 105219-64-5 (C20H20ClN5OS)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N(C)C)C(=NC2)C4=CC=CC=C4Cl

InChI

InChI=1S/C20H20ClN5OS/c1-12-23-24-17-11-22-19(14-6-4-5-7-16(14)21)15-10-13(28-20(15)26(12)17)8-9-18(27)25(2)3/h4-7,10H,8-9,11H2,1-3H3

InChIKey

QLIWFHQEYPHKRY-UHFFFAOYSA-N

Compound name

3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N,N-dimethylpropanamide

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]+	414.11498	198.6
[M+Na]+	436.09692	210.6
[M-H]-	412.10042	206.5
[M+NH4]+	431.14152	211.6
[M+K]+	452.07086	208.4
[M+H-H2O]+	396.10496	188.8
[M+HCOO]-	458.10590	209.8
[M+CH3COO]-	472.12155	208.8
[M+Na-2H]-	434.08237	196.6
[M]+	413.10715	206.0
[M]-	413.10825	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.11498

198.6

[M+Na]+

436.09692

210.6

[M-H]-

412.10042

206.5

[M+NH4]+

431.14152

211.6

[M+K]+

452.07086

208.4

[M+H-H2O]+

396.10496

188.8

[M+HCOO]-

458.10590

209.8

[M+CH3COO]-

472.12155

208.8

[M+Na-2H]-

434.08237

196.6

[M]+

413.10715

206.0

[M]-

413.10825

206.0

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

105219-64-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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