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]+ 263.10265 155.2
[M+Na]+ 285.08459 166.1
[M-H]- 261.08809 159.6
[M+NH4]+ 280.12919 171.0
[M+K]+ 301.05853 163.2
[M+H-H2O]+ 245.09263 147.8
[M+HCOO]- 307.09357 176.7
[M+CH3COO]- 321.10922 195.4
[M+Na-2H]- 283.07004 156.2
[M]+ 262.09482 159.6
[M]- 262.09592 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.