CID 7131220

956438-21-4

Structural Information

Molecular Formula
C13H12N2O3
SMILES
CC1=C(C(=NN1C2=CC=CC=C2)C)C(=O)C(=O)O
InChI
InChI=1S/C13H12N2O3/c1-8-11(12(16)13(17)18)9(2)15(14-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,17,18)
InChIKey
SDHVYDRRHVZGNT-UHFFFAOYSA-N
Compound name
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.0848 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.09208 154.3
[M+Na]+ 267.07402 166.4
[M+NH4]+ 262.11862 160.2
[M+K]+ 283.04796 163.8
[M-H]- 243.07752 155.0
[M+Na-2H]- 265.05947 159.9
[M]+ 244.08425 156.0
[M]- 244.08535 156.0
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.