PubChemLite - 1903800-11-2 (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	207.5
[M+Na]+	502.10072	216.2
[M-H]-	478.10422	213.3
[M+NH4]+	497.14532	215.5
[M+K]+	518.07466	209.0
[M+H-H2O]+	462.10876	196.1
[M+HCOO]-	524.10970	219.4
[M+CH3COO]-	538.12535	215.2
[M+Na-2H]-	500.08617	208.6
[M]+	479.11095	211.7
[M]-	479.11205	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.11878

207.5

[M+Na]+

502.10072

216.2

[M-H]-

478.10422

213.3

[M+NH4]+

497.14532

215.5

[M+K]+

518.07466

209.0

[M+H-H2O]+

462.10876

196.1

[M+HCOO]-

524.10970

219.4

[M+CH3COO]-

538.12535

215.2

[M+Na-2H]-

500.08617

208.6

[M]+

479.11095

211.7

[M]-

479.11205

211.7

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

1903800-11-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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