PubChemLite - Brn 0601532 (C30H26F6N4O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=C4C=CC=C(C4=NC=C3)C(F)(F)F)C5=CC(=CC=C5)SC(F)(F)F

InChI

InChI=1S/C30H26F6N4O2S/c31-29(32,33)24-9-4-8-22-26(11-12-37-27(22)24)38-25-10-2-1-7-23(25)28(41)42-18-17-39-13-15-40(16-14-39)20-5-3-6-21(19-20)43-30(34,35)36/h1-12,19H,13-18H2,(H,37,38)

InChIKey

LBPNOXZKBSBBPT-UHFFFAOYSA-N

Compound name

2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

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]+	621.17538	244.0
[M+Na]+	643.15732	248.7
[M-H]-	619.16082	243.8
[M+NH4]+	638.20192	241.7
[M+K]+	659.13126	238.6
[M+H-H2O]+	603.16536	225.5
[M+HCOO]-	665.16630	242.8
[M+CH3COO]-	679.18195	259.9
[M+Na-2H]-	641.14277	242.3
[M]+	620.16755	236.8
[M]-	620.16865	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.17538

244.0

[M+Na]+

643.15732

248.7

[M-H]-

619.16082

243.8

[M+NH4]+

638.20192

241.7

[M+K]+

659.13126

238.6

[M+H-H2O]+

603.16536

225.5

[M+HCOO]-

665.16630

242.8

[M+CH3COO]-

679.18195

259.9

[M+Na-2H]-

641.14277

242.3

[M]+

620.16755

236.8

[M]-

620.16865

236.8

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

Brn 0601532

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe