105219-63-4 (C21H22ClN5OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H22ClN5OS/c1-12(2)24-19(28)9-8-14-10-16-20(15-6-4-5-7-17(15)22)23-11-18-26-25-13(3)27(18)21(16)29-14/h4-7,10,12H,8-9,11H2,1-3H3,(H,24,28)

InChIKey

XXIZNRTUEJEKML-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-propan-2-ylpropanamide

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]+	428.130626	202.5
[M+Na]+	450.112568	213.6
[M-H]-	426.116074	209.1
[M+NH4]+	445.157173	214.3
[M+K]+	466.086508	210.7
[M+H-H2O]+	410.120610	192.9
[M+HCOO]-	472.121551	212.0
[M+CH3COO]-	486.137201	211.6
[M+Na-2H]-	448.098016	199.9
[M]+	427.12280142	208.5
[M]-	427.12389858	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.130626

202.5

[M+Na]+

450.112568

213.6

[M-H]-

426.116074

209.1

[M+NH4]+

445.157173

214.3

[M+K]+

466.086508

210.7

[M+H-H2O]+

410.120610

192.9

[M+HCOO]-

472.121551

212.0

[M+CH3COO]-

486.137201

211.6

[M+Na-2H]-

448.098016

199.9

[M]+

427.12280142

208.5

[M]-

427.12389858

208.5

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

105219-63-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe