CID 73357662

5-(chlorodifluoromethyl)-1-ethyl-3-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C8H9ClF2N2O2
SMILES
CCN1C(=C(C(=N1)C)C(=O)O)C(F)(F)Cl
InChI
InChI=1S/C8H9ClF2N2O2/c1-3-13-6(8(9,10)11)5(7(14)15)4(2)12-13/h3H2,1-2H3,(H,14,15)
InChIKey
WJGIVDKQPRNGEU-UHFFFAOYSA-N
Compound name
5-[chloro(difluoro)methyl]-1-ethyl-3-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.03206 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.03934 144.7
[M+Na]+ 261.02128 155.9
[M-H]- 237.02478 142.7
[M+NH4]+ 256.06588 162.3
[M+K]+ 276.99522 151.9
[M+H-H2O]+ 221.02932 137.9
[M+HCOO]- 283.03026 157.5
[M+CH3COO]- 297.04591 188.2
[M+Na-2H]- 259.00673 146.6
[M]+ 238.03151 145.7
[M]- 238.03261 145.7
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.

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No patent data available for this compound.