CID 3861387

618102-16-2

Structural Information

Molecular Formula
C17H12ClFN2O2
SMILES
CC1=CC=C(C=C1)C2=NN(C(=C2)C(=O)O)C3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C17H12ClFN2O2/c1-10-2-4-11(5-3-10)15-9-16(17(22)23)21(20-15)12-6-7-14(19)13(18)8-12/h2-9H,1H3,(H,22,23)
InChIKey
RRFLWZIATTXXTA-UHFFFAOYSA-N
Compound name
2-(3-chloro-4-fluorophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.05713 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.06441 172.4
[M+Na]+ 353.04635 183.7
[M-H]- 329.04985 178.1
[M+NH4]+ 348.09095 185.8
[M+K]+ 369.02029 176.4
[M+H-H2O]+ 313.05439 162.9
[M+HCOO]- 375.05533 187.6
[M+CH3COO]- 389.07098 183.8
[M+Na-2H]- 351.03180 172.2
[M]+ 330.05658 174.6
[M]- 330.05768 174.6
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.