PubChemLite - Schembl7481363 (C20H23N5OS)

Structural Information

Molecular Formula

SMILES

CC1(C2CC[C@H](C1C2)CNC3=NN=C(S3)NC(=O)C4=CC=C(C=C4)C#N)C

InChI

InChI=1S/C20H23N5OS/c1-20(2)15-8-7-14(16(20)9-15)11-22-18-24-25-19(27-18)23-17(26)13-5-3-12(10-21)4-6-13/h3-6,14-16H,7-9,11H2,1-2H3,(H,22,24)(H,23,25,26)/t14-,15?,16?/m0/s1

InChIKey

GLZRTUIRBGNIAA-FHERZECASA-N

Compound name

4-cyano-N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]benzamide

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]+	382.16960	196.5
[M+Na]+	404.15154	202.2
[M-H]-	380.15504	197.1
[M+NH4]+	399.19614	205.6
[M+K]+	420.12548	198.3
[M+H-H2O]+	364.15958	178.0
[M+HCOO]-	426.16052	201.3
[M+CH3COO]-	440.17617	201.7
[M+Na-2H]-	402.13699	199.6
[M]+	381.16177	203.0
[M]-	381.16287	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.16960

196.5

[M+Na]+

404.15154

202.2

[M-H]-

380.15504

197.1

[M+NH4]+

399.19614

205.6

[M+K]+

420.12548

198.3

[M+H-H2O]+

364.15958

178.0

[M+HCOO]-

426.16052

201.3

[M+CH3COO]-

440.17617

201.7

[M+Na-2H]-

402.13699

199.6

[M]+

381.16177

203.0

[M]-

381.16287

203.0

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

Schembl7481363

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe