CID 246564

1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1h-pyrazole-4-carboxylic acid

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

139
Patents

232.0848 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09208 150.6
[M+Na]+ 255.07402 163.6
[M+NH4]+ 250.11862 156.8
[M+K]+ 271.04796 160.6
[M-H]- 231.07752 151.6
[M+Na-2H]- 253.05947 156.4
[M]+ 232.08425 152.5
[M]- 232.08535 152.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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