PubChemLite - Vufb-14127 (C24H29F2N3O2)

Structural Information

Molecular Formula

SMILES

C1CC(C2=C(C=C(C=C2)F)N(C1)C(=O)CN3CCN(CC3)CCO)C4=CC=C(C=C4)F

InChI

InChI=1S/C24H29F2N3O2/c25-19-5-3-18(4-6-19)21-2-1-9-29(23-16-20(26)7-8-22(21)23)24(31)17-28-12-10-27(11-13-28)14-15-30/h3-8,16,21,30H,1-2,9-15,17H2

InChIKey

PKIOLQOLIREKRE-UHFFFAOYSA-N

Compound name

1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone

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]+	430.23006	203.4
[M+Na]+	452.21200	206.7
[M-H]-	428.21550	205.7
[M+NH4]+	447.25660	208.5
[M+K]+	468.18594	203.9
[M+H-H2O]+	412.22004	189.9
[M+HCOO]-	474.22098	210.2
[M+CH3COO]-	488.23663	208.2
[M+Na-2H]-	450.19745	200.3
[M]+	429.22223	193.4
[M]-	429.22333	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.23006

203.4

[M+Na]+

452.21200

206.7

[M-H]-

428.21550

205.7

[M+NH4]+

447.25660

208.5

[M+K]+

468.18594

203.9

[M+H-H2O]+

412.22004

189.9

[M+HCOO]-

474.22098

210.2

[M+CH3COO]-

488.23663

208.2

[M+Na-2H]-

450.19745

200.3

[M]+

429.22223

193.4

[M]-

429.22333

193.4

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

Vufb-14127

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe