CID 62394497

2,2-difluoro-2-(1-methyl-1h-pyrazol-4-yl)acetic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.03973 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.047006 131.3
[M+Na]+ 199.028948 140.8
[M-H]- 175.032454 128.9
[M+NH4]+ 194.073553 149.9
[M+K]+ 215.002888 139.2
[M+H-H2O]+ 159.036990 123.7
[M+HCOO]- 221.037931 149.4
[M+CH3COO]- 235.053581 176.0
[M+Na-2H]- 197.014396 135.9
[M]+ 176.03918142 129.0
[M]- 176.04027858 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.