CID 5092307

1-(3-chloro-4-fluorophenyl)-3-(4-isobutylphenyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C20H18ClFN2O2
SMILES
CC(C)CC1=CC=C(C=C1)C2=NN(C(=C2)C(=O)O)C3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C20H18ClFN2O2/c1-12(2)9-13-3-5-14(6-4-13)18-11-19(20(25)26)24(23-18)15-7-8-17(22)16(21)10-15/h3-8,10-12H,9H2,1-2H3,(H,25,26)
InChIKey
VCZCFRRBQXGYIO-UHFFFAOYSA-N
Compound name
2-(3-chloro-4-fluorophenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.1041 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.11138 185.3
[M+Na]+ 395.09332 194.9
[M-H]- 371.09682 190.7
[M+NH4]+ 390.13792 196.9
[M+K]+ 411.06726 187.6
[M+H-H2O]+ 355.10136 175.5
[M+HCOO]- 417.10230 198.5
[M+CH3COO]- 431.11795 215.6
[M+Na-2H]- 393.07877 182.6
[M]+ 372.10355 188.1
[M]- 372.10465 188.1
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.