PubChemLite - Kin1408 (C25H19F2N3O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)SC(=N2)NC(C3=CC=C(C=C3)OC(F)F)C4=C(C5=C(C=CC=N5)C=C4)O

InChI

InChI=1S/C25H19F2N3O3S/c1-32-17-9-11-20-19(13-17)29-25(34-20)30-21(15-4-7-16(8-5-15)33-24(26)27)18-10-6-14-3-2-12-28-22(14)23(18)31/h2-13,21,24,31H,1H3,(H,29,30)

InChIKey

YSGBFDHVEQJPPX-UHFFFAOYSA-N

Compound name

7-[[4-(difluoromethoxy)phenyl]-[(5-methoxy-1,3-benzothiazol-2-yl)amino]methyl]quinolin-8-ol

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]+	480.11878	206.3
[M+Na]+	502.10072	219.7
[M+NH4]+	497.14532	212.3
[M+K]+	518.07466	212.1
[M-H]-	478.10422	209.8
[M+Na-2H]-	500.08617	213.7
[M]+	479.11095	209.6
[M]-	479.11205	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.11878

206.3

[M+Na]+

502.10072

219.7

[M+NH4]+

497.14532

212.3

[M+K]+

518.07466

212.1

[M-H]-

478.10422

209.8

[M+Na-2H]-

500.08617

213.7

[M]+

479.11095

209.6

[M]-

479.11205

209.6

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

Kin1408

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe