PubChemLite - Vufb-12483 (C25H22ClF3N2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2=CC=C(C=C2)F)C3CC4=C(C=C(C=C4)F)SC5=CC(=C(C=C35)Cl)F

InChI

InChI=1S/C25H22ClF3N2S/c26-21-13-20-23(11-17-3-6-19(28)12-24(17)32-25(20)14-22(21)29)31-9-7-30(8-10-31)15-16-1-4-18(27)5-2-16/h1-6,12-14,23H,7-11,15H2

InChIKey

QEICQNRGBJIODO-UHFFFAOYSA-N

Compound name

1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine

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]+	475.12172	207.3
[M+Na]+	497.10366	216.2
[M-H]-	473.10716	211.9
[M+NH4]+	492.14826	215.8
[M+K]+	513.07760	210.5
[M+H-H2O]+	457.11170	195.0
[M+HCOO]-	519.11264	208.5
[M+CH3COO]-	533.12829	213.6
[M+Na-2H]-	495.08911	204.4
[M]+	474.11389	202.1
[M]-	474.11499	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.12172

207.3

[M+Na]+

497.10366

216.2

[M-H]-

473.10716

211.9

[M+NH4]+

492.14826

215.8

[M+K]+

513.07760

210.5

[M+H-H2O]+

457.11170

195.0

[M+HCOO]-

519.11264

208.5

[M+CH3COO]-

533.12829

213.6

[M+Na-2H]-

495.08911

204.4

[M]+

474.11389

202.1

[M]-

474.11499

202.1

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

Vufb-12483

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe