CID 205205

17605-88-8

Structural Information

Molecular Formula
C13H11F3N2O
SMILES
CC1=CC(=NN1C(=O)C2=CC=C(C=C2)C(F)(F)F)C
InChI
InChI=1S/C13H11F3N2O/c1-8-7-9(2)18(17-8)12(19)10-3-5-11(6-4-10)13(14,15)16/h3-7H,1-2H3
InChIKey
JMQNNAQAKURVMD-UHFFFAOYSA-N
Compound name
(3,5-dimethylpyrazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.08234 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08962 156.0
[M+Na]+ 291.07156 166.5
[M-H]- 267.07506 157.2
[M+NH4]+ 286.11616 172.0
[M+K]+ 307.04550 162.3
[M+H-H2O]+ 251.07960 146.0
[M+HCOO]- 313.08054 173.5
[M+CH3COO]- 327.09619 196.9
[M+Na-2H]- 289.05701 157.8
[M]+ 268.08179 153.9
[M]- 268.08289 153.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.