CID 24993123

1-methyl-3-(trifluoromethyl)-1h-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C6H4F3N3
SMILES
CN1C=C(C(=N1)C(F)(F)F)C#N
InChI
InChI=1S/C6H4F3N3/c1-12-3-4(2-10)5(11-12)6(7,8)9/h3H,1H3
InChIKey
YXRPXQBZZYMFCL-UHFFFAOYSA-N
Compound name
1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

175.03574 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.04302 125.5
[M+Na]+ 198.02496 137.1
[M-H]- 174.02846 122.8
[M+NH4]+ 193.06956 142.8
[M+K]+ 213.99890 135.2
[M+H-H2O]+ 158.03300 110.0
[M+HCOO]- 220.03394 141.0
[M+CH3COO]- 234.04959 191.7
[M+Na-2H]- 196.01041 130.3
[M]+ 175.03519 117.5
[M]- 175.03629 117.5
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

patents stripe