PubChemLite - 1-[5-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (C24H25Cl2F2N9O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCC2=NN=NN2CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C24H25Cl2F2N9O/c25-17-1-4-22(20(26)11-17)35-9-7-34(8-10-35)6-5-23-31-32-33-37(23)14-24(38,13-36-16-29-15-30-36)19-3-2-18(27)12-21(19)28/h1-4,11-12,15-16,38H,5-10,13-14H2

InChIKey

ZDKUFMWULQELEC-UHFFFAOYSA-N

Compound name

1-[5-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

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]+	564.15998	223.2
[M+Na]+	586.14192	231.5
[M-H]-	562.14542	223.9
[M+NH4]+	581.18652	219.0
[M+K]+	602.11586	220.7
[M+H-H2O]+	546.14996	204.8
[M+HCOO]-	608.15090	219.0
[M+CH3COO]-	622.16655	225.9
[M+Na-2H]-	584.12737	218.1
[M]+	563.15215	223.1
[M]-	563.15325	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.15998

223.2

[M+Na]+

586.14192

231.5

[M-H]-

562.14542

223.9

[M+NH4]+

581.18652

219.0

[M+K]+

602.11586

220.7

[M+H-H2O]+

546.14996

204.8

[M+HCOO]-

608.15090

219.0

[M+CH3COO]-

622.16655

225.9

[M+Na-2H]-

584.12737

218.1

[M]+

563.15215

223.1

[M]-

563.15325

223.1

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

1-[5-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe