CID 246564

83-10-3

Structural Information

Molecular Formula
C12H12N2O3
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H12N2O3/c1-8-10(12(16)17)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,16,17)
InChIKey
DHFYEFAILLBNHD-UHFFFAOYSA-N
Compound name
1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

151
Patents

232.0848 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.092076 148.2
[M+Na]+ 255.074018 159.0
[M-H]- 231.077524 152.5
[M+NH4]+ 250.118623 165.1
[M+K]+ 271.047958 155.6
[M+H-H2O]+ 215.082060 141.0
[M+HCOO]- 277.083001 170.0
[M+CH3COO]- 291.098651 188.9
[M+Na-2H]- 253.059466 150.4
[M]+ 232.08425142 150.5
[M]- 232.08534858 150.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe