Brn 5658015 (C23H27N5O2S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CSC(=N1)NC(=NC2CCCCC2)NC3=CC(=NC4=CC=CC=C43)C

InChI

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

InChIKey

MKQCTDFHNGWRNK-UHFFFAOYSA-N

Compound name

ethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-4-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]+	438.195816	201.2
[M+Na]+	460.177758	205.2
[M-H]-	436.181264	209.7
[M+NH4]+	455.222363	210.6
[M+K]+	476.151698	199.7
[M+H-H2O]+	420.185800	190.7
[M+HCOO]-	482.186741	217.4
[M+CH3COO]-	496.202391	208.9
[M+Na-2H]-	458.163206	202.3
[M]+	437.18799142	202.0
[M]-	437.18908858	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.195816

201.2

[M+Na]+

460.177758

205.2

[M-H]-

436.181264

209.7

[M+NH4]+

455.222363

210.6

[M+K]+

476.151698

199.7

[M+H-H2O]+

420.185800

190.7

[M+HCOO]-

482.186741

217.4

[M+CH3COO]-

496.202391

208.9

[M+Na-2H]-

458.163206

202.3

[M]+

437.18799142

202.0

[M]-

437.18908858

202.0

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

Brn 5658015

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe