2469975-55-9 (C28H25N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C=CC=C(C2=N1)OC)NC3=CC4=C(C=C3)NC(=C4)C(=O)N/N=C/C5=CC=C(C=C5)SC

InChI

InChI=1S/C28H25N5O2S/c1-17-13-24(22-5-4-6-26(35-2)27(22)30-17)31-20-9-12-23-19(14-20)15-25(32-23)28(34)33-29-16-18-7-10-21(36-3)11-8-18/h4-16,32H,1-3H3,(H,30,31)(H,33,34)/b29-16+

InChIKey

ZDSQJUKYFCIYLG-MUFRIFMGSA-N

Compound name

5-[(8-methoxy-2-methylquinolin-4-yl)amino]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1H-indole-2-carboxamide

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]+	496.180156	217.1
[M+Na]+	518.162098	225.2
[M-H]-	494.165604	226.6
[M+NH4]+	513.206703	225.0
[M+K]+	534.136038	216.8
[M+H-H2O]+	478.170140	206.5
[M+HCOO]-	540.171081	234.7
[M+CH3COO]-	554.186731	225.0
[M+Na-2H]-	516.147546	220.4
[M]+	495.17233142	222.6
[M]-	495.17342858	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.180156

217.1

[M+Na]+

518.162098

225.2

[M-H]-

494.165604

226.6

[M+NH4]+

513.206703

225.0

[M+K]+

534.136038

216.8

[M+H-H2O]+

478.170140

206.5

[M+HCOO]-

540.171081

234.7

[M+CH3COO]-

554.186731

225.0

[M+Na-2H]-

516.147546

220.4

[M]+

495.17233142

222.6

[M]-

495.17342858

222.6

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

2469975-55-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe