CID 3607509

98534-84-0

Structural Information

Molecular Formula
C12H9F3N2O2
SMILES
CC1=CC=C(C=C1)N2C(=C(C=N2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C12H9F3N2O2/c1-7-2-4-8(5-3-7)17-10(12(13,14)15)9(6-16-17)11(18)19/h2-6H,1H3,(H,18,19)
InChIKey
QMBUSCJEARRTEH-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

270.0616 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06888 161.5
[M+Na]+ 293.05082 170.5
[M+NH4]+ 288.09542 165.4
[M+K]+ 309.02476 168.0
[M-H]- 269.05432 157.8
[M+Na-2H]- 291.03627 165.1
[M]+ 270.06105 161.3
[M]- 270.06215 161.3
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