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 155.3
[M+Na]+ 267.11041 165.0
[M-H]- 243.11391 159.1
[M+NH4]+ 262.15501 171.8
[M+K]+ 283.08435 161.1
[M+H-H2O]+ 227.11845 147.7
[M+HCOO]- 289.11939 175.9
[M+CH3COO]- 303.13504 193.4
[M+Na-2H]- 265.09586 156.3
[M]+ 244.12064 157.5
[M]- 244.12174 157.5
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.