CID 688687

98534-80-6

Structural Information

Molecular Formula
C11H6ClF3N2O2
SMILES
C1=CC(=CC=C1N2C(=C(C=N2)C(=O)O)C(F)(F)F)Cl
InChI
InChI=1S/C11H6ClF3N2O2/c12-6-1-3-7(4-2-6)17-9(11(13,14)15)8(5-16-17)10(18)19/h1-5H,(H,18,19)
InChIKey
HSZJMDBOSZVDOK-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

290.007 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.01428 155.1
[M+Na]+ 312.99622 166.4
[M-H]- 288.99972 155.0
[M+NH4]+ 308.04082 170.1
[M+K]+ 328.97016 160.6
[M+H-H2O]+ 273.00426 145.8
[M+HCOO]- 335.00520 167.3
[M+CH3COO]- 349.02085 194.9
[M+Na-2H]- 310.98167 157.2
[M]+ 290.00645 153.9
[M]- 290.00755 153.9
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