CID 75357267

5-(difluoromethoxy)-1-methyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C6H6F2N2O3
SMILES
CN1C(=CC(=N1)C(=O)O)OC(F)F
InChI
InChI=1S/C6H6F2N2O3/c1-10-4(13-6(7)8)2-3(9-10)5(11)12/h2,6H,1H3,(H,11,12)
InChIKey
LPRQZRAJIVPWFO-UHFFFAOYSA-N
Compound name
5-(difluoromethoxy)-1-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

192.03465 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.04193 133.1
[M+Na]+ 215.02387 142.7
[M-H]- 191.02737 130.9
[M+NH4]+ 210.06847 151.1
[M+K]+ 230.99781 141.8
[M+H-H2O]+ 175.03191 125.0
[M+HCOO]- 237.03285 152.0
[M+CH3COO]- 251.04850 179.8
[M+Na-2H]- 213.00932 135.2
[M]+ 192.03410 132.6
[M]- 192.03520 132.6
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