CID 714476

24246-07-9

Structural Information

Molecular Formula
C12H12N2O3
SMILES
COC(=O)CC1=NN(C(=O)C1)C2=CC=CC=C2
InChI
InChI=1S/C12H12N2O3/c1-17-12(16)8-9-7-11(15)14(13-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKey
RJIDGRHOHFDKKB-UHFFFAOYSA-N
Compound name
methyl 2-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

232.0848 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.092076 149.7
[M+Na]+ 255.074018 158.1
[M-H]- 231.077524 154.1
[M+NH4]+ 250.118623 166.5
[M+K]+ 271.047958 155.8
[M+H-H2O]+ 215.082060 141.5
[M+HCOO]- 277.083001 171.5
[M+CH3COO]- 291.098651 188.5
[M+Na-2H]- 253.059466 152.7
[M]+ 232.08425142 151.4
[M]- 232.08534858 151.4
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