PubChemLite - Brn 5658013 (C23H27N5O2S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CN=C(S1)NC(=NC2CCCCC2)NC3=CC(=NC4=CC=CC=C43)C

InChI

InChI=1S/C23H27N5O2S/c1-3-30-21(29)20-14-24-23(31-20)28-22(26-16-9-5-4-6-10-16)27-19-13-15(2)25-18-12-8-7-11-17(18)19/h7-8,11-14,16H,3-6,9-10H2,1-2H3,(H2,24,25,26,27,28)

InChIKey

JFTBBXZSHOTYAG-UHFFFAOYSA-N

Compound name

ethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate

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]+	438.19582	201.2
[M+Na]+	460.17776	205.2
[M-H]-	436.18126	209.7
[M+NH4]+	455.22236	210.6
[M+K]+	476.15170	199.7
[M+H-H2O]+	420.18580	190.7
[M+HCOO]-	482.18674	217.4
[M+CH3COO]-	496.20239	208.9
[M+Na-2H]-	458.16321	202.3
[M]+	437.18799	202.0
[M]-	437.18909	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.19582

201.2

[M+Na]+

460.17776

205.2

[M-H]-

436.18126

209.7

[M+NH4]+

455.22236

210.6

[M+K]+

476.15170

199.7

[M+H-H2O]+

420.18580

190.7

[M+HCOO]-

482.18674

217.4

[M+CH3COO]-

496.20239

208.9

[M+Na-2H]-

458.16321

202.3

[M]+

437.18799

202.0

[M]-

437.18909

202.0

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

Brn 5658013

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe