CID 19622801

4-chloro-1-(2,2-difluoroethyl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C6H5ClF2N2O2
SMILES
C1=C(C(=NN1CC(F)F)C(=O)O)Cl
InChI
InChI=1S/C6H5ClF2N2O2/c7-3-1-11(2-4(8)9)10-5(3)6(12)13/h1,4H,2H2,(H,12,13)
InChIKey
YOELFGBALFGCCR-UHFFFAOYSA-N
Compound name
4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

210.00076 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.00804 134.9
[M+Na]+ 232.98998 145.3
[M-H]- 208.99348 132.5
[M+NH4]+ 228.03458 153.1
[M+K]+ 248.96392 141.8
[M+H-H2O]+ 192.99802 127.4
[M+HCOO]- 254.99896 149.0
[M+CH3COO]- 269.01461 181.6
[M+Na-2H]- 230.97543 136.5
[M]+ 210.00021 134.7
[M]- 210.00131 134.7
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