PubChemLite - P-hydroxynefazodone (C25H32ClN5O3)

Structural Information

Molecular Formula

SMILES

CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=C(C=C4)O)Cl

InChI

InChI=1S/C25H32ClN5O3/c1-2-24-27-31(25(33)30(24)17-18-34-21-7-4-3-5-8-21)12-6-11-28-13-15-29(16-14-28)20-9-10-23(32)22(26)19-20/h3-5,7-10,19,32H,2,6,11-18H2,1H3

InChIKey

XGIODORTBODPTQ-UHFFFAOYSA-N

Compound name

2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one

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]+	486.22664	219.1
[M+Na]+	508.20858	225.1
[M-H]-	484.21208	223.1
[M+NH4]+	503.25318	221.0
[M+K]+	524.18252	216.5
[M+H-H2O]+	468.21662	204.8
[M+HCOO]-	530.21756	226.0
[M+CH3COO]-	544.23321	224.2
[M+Na-2H]-	506.19403	214.6
[M]+	485.21881	221.2
[M]-	485.21991	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.22664

219.1

[M+Na]+

508.20858

225.1

[M-H]-

484.21208

223.1

[M+NH4]+

503.25318

221.0

[M+K]+

524.18252

216.5

[M+H-H2O]+

468.21662

204.8

[M+HCOO]-

530.21756

226.0

[M+CH3COO]-

544.23321

224.2

[M+Na-2H]-

506.19403

214.6

[M]+

485.21881

221.2

[M]-

485.21991

221.2

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

P-hydroxynefazodone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe