PubChemLite - 3,5-pyrazolediethanol, 1-phenyl-alpha,alpha,alpha',alpha'-tetrakis(trifluoromethyl)- (C17H12F12N2O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C(=CC(=N2)CC(C(F)(F)F)(C(F)(F)F)O)CC(C(F)(F)F)(C(F)(F)F)O

InChI

InChI=1S/C17H12F12N2O2/c18-14(19,20)12(32,15(21,22)23)7-9-6-11(31(30-9)10-4-2-1-3-5-10)8-13(33,16(24,25)26)17(27,28)29/h1-6,32-33H,7-8H2

InChIKey

WJEFGRXHPTVCKZ-UHFFFAOYSA-N

Compound name

1,1,1,3,3,3-hexafluoro-2-[[2-phenyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-3-yl]methyl]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]+	505.07798	203.9
[M+Na]+	527.05992	212.6
[M-H]-	503.06342	192.5
[M+NH4]+	522.10452	208.3
[M+K]+	543.03386	206.3
[M+H-H2O]+	487.06796	188.5
[M+HCOO]-	549.06890	200.7
[M+CH3COO]-	563.08455	231.1
[M+Na-2H]-	525.04537	205.9
[M]+	504.07015	186.5
[M]-	504.07125	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.07798

203.9

[M+Na]+

527.05992

212.6

[M-H]-

503.06342

192.5

[M+NH4]+

522.10452

208.3

[M+K]+

543.03386

206.3

[M+H-H2O]+

487.06796

188.5

[M+HCOO]-

549.06890

200.7

[M+CH3COO]-

563.08455

231.1

[M+Na-2H]-

525.04537

205.9

[M]+

504.07015

186.5

[M]-

504.07125

186.5

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

3,5-pyrazolediethanol, 1-phenyl-alpha,alpha,alpha',alpha'-tetrakis(trifluoromethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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