CID 103131687

1701992-54-2

Structural Information

Molecular Formula
C6H6F2N2O2
SMILES
CN1C=CC(=N1)C(C(=O)O)(F)F
InChI
InChI=1S/C6H6F2N2O2/c1-10-3-2-4(9-10)6(7,8)5(11)12/h2-3H,1H3,(H,11,12)
InChIKey
CGHCJHBMRYMFTM-UHFFFAOYSA-N
Compound name
2,2-difluoro-2-(1-methylpyrazol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.03973 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.04701 131.3
[M+Na]+ 199.02895 140.8
[M-H]- 175.03245 128.9
[M+NH4]+ 194.07355 149.9
[M+K]+ 215.00289 139.2
[M+H-H2O]+ 159.03699 123.7
[M+HCOO]- 221.03793 149.4
[M+CH3COO]- 235.05358 176.0
[M+Na-2H]- 197.01440 135.9
[M]+ 176.03918 129.0
[M]- 176.04028 129.0
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.