CID 3813438

618102-98-0

Structural Information

Molecular Formula
C21H22N2O2
SMILES
CC1=CC=CC=C1N2C(=CC(=N2)C3=CC=C(C=C3)CC(C)C)C(=O)O
InChI
InChI=1S/C21H22N2O2/c1-14(2)12-16-8-10-17(11-9-16)18-13-20(21(24)25)23(22-18)19-7-5-4-6-15(19)3/h4-11,13-14H,12H2,1-3H3,(H,24,25)
InChIKey
XDKBIRZZHAQDFE-UHFFFAOYSA-N
Compound name
2-(2-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.16812 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.17540 182.2
[M+Na]+ 357.15734 196.5
[M+NH4]+ 352.20194 188.9
[M+K]+ 373.13128 191.2
[M-H]- 333.16084 186.4
[M+Na-2H]- 355.14279 190.2
[M]+ 334.16757 185.4
[M]- 334.16867 185.4
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.