CID 66583757

1703774-35-9

Structural Information

Molecular Formula
C6H6F2N2O2
SMILES
CC1=C(C(=NN1)C(F)F)C(=O)O
InChI
InChI=1S/C6H6F2N2O2/c1-2-3(6(11)12)4(5(7)8)10-9-2/h5H,1H3,(H,9,10)(H,11,12)
InChIKey
VCVMMDKNWZFRIP-UHFFFAOYSA-N
Compound name
3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

176.03973 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.04701 131.4
[M+Na]+ 199.02895 140.7
[M-H]- 175.03245 127.8
[M+NH4]+ 194.07355 149.4
[M+K]+ 215.00289 138.3
[M+H-H2O]+ 159.03699 123.6
[M+HCOO]- 221.03793 148.5
[M+CH3COO]- 235.05358 175.2
[M+Na-2H]- 197.01440 132.8
[M]+ 176.03918 127.5
[M]- 176.04028 127.5
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