CID 138394796

1379794-41-8

Structural Information

Molecular Formula
C7H5F5N2O3
SMILES
CN1C(=C(C(=N1)C(F)(F)F)C(=O)O)OC(F)F
InChI
InChI=1S/C7H5F5N2O3/c1-14-4(17-6(8)9)2(5(15)16)3(13-14)7(10,11)12/h6H,1H3,(H,15,16)
InChIKey
MYUDLFRMVZXUQY-UHFFFAOYSA-N
Compound name
5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.02203 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02931 144.5
[M+Na]+ 283.01125 155.1
[M-H]- 259.01475 138.9
[M+NH4]+ 278.05585 160.0
[M+K]+ 298.98519 153.1
[M+H-H2O]+ 243.01929 134.6
[M+HCOO]- 305.02023 158.3
[M+CH3COO]- 319.03588 192.3
[M+Na-2H]- 280.99670 144.7
[M]+ 260.02148 140.4
[M]- 260.02258 140.4
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.