CID 138040803

1398636-73-1

Structural Information

Molecular Formula
C13H14N2O4
SMILES
CC1=C(C(=O)N(N1C)C2=CC(=CC=C2)OC)C(=O)O
InChI
InChI=1S/C13H14N2O4/c1-8-11(13(17)18)12(16)15(14(8)2)9-5-4-6-10(7-9)19-3/h4-7H,1-3H3,(H,17,18)
InChIKey
NSQRVDPEFYFDLZ-UHFFFAOYSA-N
Compound name
1-(3-methoxyphenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.09537 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.102646 155.2
[M+Na]+ 285.084588 166.1
[M-H]- 261.088094 159.6
[M+NH4]+ 280.129193 171.0
[M+K]+ 301.058528 163.2
[M+H-H2O]+ 245.092630 147.8
[M+HCOO]- 307.093571 176.7
[M+CH3COO]- 321.109221 195.4
[M+Na-2H]- 283.070036 156.2
[M]+ 262.09482142 159.6
[M]- 262.09591858 159.6
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.