PubChemLite - 1-piperazineethanol, a-(2,4-difluorophenyl)-a-(1h-1,2,4-triazol-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]- (C22H22F5N5O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H22F5N5O/c23-17-3-6-19(20(24)11-17)21(33,13-32-15-28-14-29-32)12-30-7-9-31(10-8-30)18-4-1-16(2-5-18)22(25,26)27/h1-6,11,14-15,33H,7-10,12-13H2

InChIKey

GRBSKOSAIUYRSF-UHFFFAOYSA-N

Compound name

2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-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]+	468.18172	210.8
[M+Na]+	490.16366	217.3
[M-H]-	466.16716	209.1
[M+NH4]+	485.20826	212.4
[M+K]+	506.13760	208.1
[M+H-H2O]+	450.17170	193.8
[M+HCOO]-	512.17264	214.4
[M+CH3COO]-	526.18829	229.8
[M+Na-2H]-	488.14911	208.8
[M]+	467.17389	201.1
[M]-	467.17499	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.18172

210.8

[M+Na]+

490.16366

217.3

[M-H]-

466.16716

209.1

[M+NH4]+

485.20826

212.4

[M+K]+

506.13760

208.1

[M+H-H2O]+

450.17170

193.8

[M+HCOO]-

512.17264

214.4

[M+CH3COO]-

526.18829

229.8

[M+Na-2H]-

488.14911

208.8

[M]+

467.17389

201.1

[M]-

467.17499

201.1

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

1-piperazineethanol, a-(2,4-difluorophenyl)-a-(1h-1,2,4-triazol-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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