CID 73994609

1-methyl-3,5-bis(trifluoromethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H4F6N2O2
SMILES
CN1C(=C(C(=N1)C(F)(F)F)C(=O)O)C(F)(F)F
InChI
InChI=1S/C7H4F6N2O2/c1-15-4(7(11,12)13)2(5(16)17)3(14-15)6(8,9)10/h1H3,(H,16,17)
InChIKey
OTZATTFWXMXETB-UHFFFAOYSA-N
Compound name
1-methyl-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.0177 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.02498 145.2
[M+Na]+ 285.00692 156.7
[M-H]- 261.01042 138.6
[M+NH4]+ 280.05152 160.7
[M+K]+ 300.98086 153.7
[M+H-H2O]+ 245.01496 135.1
[M+HCOO]- 307.01590 157.0
[M+CH3COO]- 321.03155 192.1
[M+Na-2H]- 282.99237 146.8
[M]+ 262.01715 138.2
[M]- 262.01825 138.2
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.