CID 3857989

926240-70-2

Structural Information

Molecular Formula
C14H16N2O2
SMILES
CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)C(=O)O)C
InChI
InChI=1S/C14H16N2O2/c1-9-4-6-12(7-5-9)8-16-11(3)13(14(17)18)10(2)15-16/h4-7H,8H2,1-3H3,(H,17,18)
InChIKey
QHVTWKGAGKEAJV-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.12119 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.12847 156.8
[M+Na]+ 267.11041 170.0
[M+NH4]+ 262.15501 163.6
[M+K]+ 283.08435 166.0
[M-H]- 243.11391 158.6
[M+Na-2H]- 265.09586 162.8
[M]+ 244.12064 159.1
[M]- 244.12174 159.1
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.