CID 3073014

3-methyl-2-(((5-methyl-3-isoxazolyl)carbonyl)amino)benzoic acid

Structural Information

Molecular Formula
C13H12N2O4
SMILES
CC1=C(C(=CC=C1)C(=O)O)NC(=O)C2=NOC(=C2)C
InChI
InChI=1S/C13H12N2O4/c1-7-4-3-5-9(13(17)18)11(7)14-12(16)10-6-8(2)19-15-10/h3-6H,1-2H3,(H,14,16)(H,17,18)
InChIKey
GGPLUNVJAKXXJD-UHFFFAOYSA-N
Compound name
3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.0797 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.086976 156.9
[M+Na]+ 283.068918 165.0
[M-H]- 259.072424 162.7
[M+NH4]+ 278.113523 171.8
[M+K]+ 299.042858 163.6
[M+H-H2O]+ 243.076960 149.6
[M+HCOO]- 305.077901 178.9
[M+CH3COO]- 319.093551 195.5
[M+Na-2H]- 281.054366 159.3
[M]+ 260.07915142 159.1
[M]- 260.08024858 159.1
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.