PubChemLite - Hqq-3 (C27H28F2N6O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O)C4=CC=C(C=C4)OCC5=CC=NC=C5

InChI

InChI=1S/C27H28F2N6O2/c28-22-1-6-25(26(29)15-22)27(36,18-35-20-31-19-32-35)17-33-11-13-34(14-12-33)23-2-4-24(5-3-23)37-16-21-7-9-30-10-8-21/h1-10,15,19-20,36H,11-14,16-18H2

InChIKey

NBUMGJFDTCCITP-UHFFFAOYSA-N

Compound name

2-(2,4-difluorophenyl)-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-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]+	507.23146	221.8
[M+Na]+	529.21340	225.9
[M-H]-	505.21690	224.8
[M+NH4]+	524.25800	219.3
[M+K]+	545.18734	216.3
[M+H-H2O]+	489.22144	204.3
[M+HCOO]-	551.22238	228.0
[M+CH3COO]-	565.23803	224.9
[M+Na-2H]-	527.19885	220.4
[M]+	506.22363	216.2
[M]-	506.22473	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.23146

221.8

[M+Na]+

529.21340

225.9

[M-H]-

505.21690

224.8

[M+NH4]+

524.25800

219.3

[M+K]+

545.18734

216.3

[M+H-H2O]+

489.22144

204.3

[M+HCOO]-

551.22238

228.0

[M+CH3COO]-

565.23803

224.9

[M+Na-2H]-

527.19885

220.4

[M]+

506.22363

216.2

[M]-

506.22473

216.2

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

Hqq-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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