CID 12747525

1,5-dimethyl-3-(trifluoromethyl)pyrazole

Structural Information

Molecular Formula
C6H7F3N2
SMILES
CC1=CC(=NN1C)C(F)(F)F
InChI
InChI=1S/C6H7F3N2/c1-4-3-5(6(7,8)9)10-11(4)2/h3H,1-2H3
InChIKey
LGTRXZPAYGKNLP-UHFFFAOYSA-N
Compound name
1,5-dimethyl-3-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

364
Patents

164.05614 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.063416 127.9
[M+Na]+ 187.045358 139.0
[M-H]- 163.048864 125.8
[M+NH4]+ 182.089963 148.3
[M+K]+ 203.019298 137.1
[M+H-H2O]+ 147.053400 119.5
[M+HCOO]- 209.054341 146.8
[M+CH3COO]- 223.069991 178.1
[M+Na-2H]- 185.030806 132.8
[M]+ 164.05559142 125.1
[M]- 164.05668858 125.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe