CID 69667152

681034-53-7

Structural Information

Molecular Formula
C6H6F2N2O2
SMILES
CC(C1=CC(=NN1)C(=O)O)(F)F
InChI
InChI=1S/C6H6F2N2O2/c1-6(7,8)4-2-3(5(11)12)9-10-4/h2H,1H3,(H,9,10)(H,11,12)
InChIKey
JNVDWDPXDKFFJY-UHFFFAOYSA-N
Compound name
5-(1,1-difluoroethyl)-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

176.03973 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.047006 132.1
[M+Na]+ 199.028948 141.1
[M-H]- 175.032454 128.3
[M+NH4]+ 194.073553 149.9
[M+K]+ 215.002888 138.6
[M+H-H2O]+ 159.036990 124.7
[M+HCOO]- 221.037931 148.6
[M+CH3COO]- 235.053581 173.4
[M+Na-2H]- 197.014396 136.2
[M]+ 176.03918142 127.8
[M]- 176.04027858 127.8
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