PubChemLite - 72141-58-3 (C28H25F3N4O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C3=CC=C(C=C3)NC4=C5C=CC(=CC5=NC=C4)C(F)(F)F

InChI

InChI=1S/C28H25F3N4O4S/c1-39-22-7-9-23(10-8-22)40(37,38)35-16-14-34(15-17-35)27(36)19-2-5-21(6-3-19)33-25-12-13-32-26-18-20(28(29,30)31)4-11-24(25)26/h2-13,18H,14-17H2,1H3,(H,32,33)

InChIKey

ZAZSYTWHKWLFFU-UHFFFAOYSA-N

Compound name

[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone

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]+	571.16213	232.9
[M+Na]+	593.14407	237.9
[M-H]-	569.14757	237.1
[M+NH4]+	588.18867	232.3
[M+K]+	609.11801	230.3
[M+H-H2O]+	553.15211	217.5
[M+HCOO]-	615.15305	236.1
[M+CH3COO]-	629.16870	251.2
[M+Na-2H]-	591.12952	234.5
[M]+	570.15430	229.4
[M]-	570.15540	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.16213

232.9

[M+Na]+

593.14407

237.9

[M-H]-

569.14757

237.1

[M+NH4]+

588.18867

232.3

[M+K]+

609.11801

230.3

[M+H-H2O]+

553.15211

217.5

[M+HCOO]-

615.15305

236.1

[M+CH3COO]-

629.16870

251.2

[M+Na-2H]-

591.12952

234.5

[M]+

570.15430

229.4

[M]-

570.15540

229.4

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

72141-58-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe