CID 91871535

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

Structural Information

Molecular Formula
C18H15FN2O2
SMILES
CC1=CC=C(C=C1)CN2C(=CC(=N2)C3=CC=C(C=C3)F)C(=O)O
InChI
InChI=1S/C18H15FN2O2/c1-12-2-4-13(5-3-12)11-21-17(18(22)23)10-16(20-21)14-6-8-15(19)9-7-14/h2-10H,11H2,1H3,(H,22,23)
InChIKey
LCROCWMOMDNQSY-UHFFFAOYSA-N
Compound name
5-(4-fluorophenyl)-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.11176 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.11904 170.8
[M+Na]+ 333.10098 180.0
[M-H]- 309.10448 176.2
[M+NH4]+ 328.14558 183.8
[M+K]+ 349.07492 174.0
[M+H-H2O]+ 293.10902 160.6
[M+HCOO]- 355.10996 190.3
[M+CH3COO]- 369.12561 204.0
[M+Na-2H]- 331.08643 171.3
[M]+ 310.11121 170.7
[M]- 310.11231 170.7
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.

Patent stripe

No patent data available for this compound.