PubChemLite - Hydroxynefazodone (C25H32ClN5O3)

Structural Information

Molecular Formula

SMILES

CC(C1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl)O

InChI

InChI=1S/C25H32ClN5O3/c1-20(32)24-27-31(25(33)30(24)17-18-34-23-9-3-2-4-10-23)12-6-11-28-13-15-29(16-14-28)22-8-5-7-21(26)19-22/h2-5,7-10,19-20,32H,6,11-18H2,1H3

InChIKey

VKGQYGXMUUBRBD-UHFFFAOYSA-N

Compound name

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(1-hydroxyethyl)-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	217.0
[M+Na]+	508.20858	221.8
[M-H]-	484.21208	220.8
[M+NH4]+	503.25318	218.6
[M+K]+	524.18252	213.8
[M+H-H2O]+	468.21662	202.8
[M+HCOO]-	530.21756	223.0
[M+CH3COO]-	544.23321	221.8
[M+Na-2H]-	506.19403	212.5
[M]+	485.21881	218.3
[M]-	485.21991	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.22664

217.0

[M+Na]+

508.20858

221.8

[M-H]-

484.21208

220.8

[M+NH4]+

503.25318

218.6

[M+K]+

524.18252

213.8

[M+H-H2O]+

468.21662

202.8

[M+HCOO]-

530.21756

223.0

[M+CH3COO]-

544.23321

221.8

[M+Na-2H]-

506.19403

212.5

[M]+

485.21881

218.3

[M]-

485.21991

218.3

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

Hydroxynefazodone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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