CID 162345478

Ns00133351

Structural Information

Molecular Formula
C15H13NO3
SMILES
CC1=C(C(=O)C=CC1=NC2=CC=CC=C2C(=O)O)C
InChI
InChI=1S/C15H13NO3/c1-9-10(2)14(17)8-7-12(9)16-13-6-4-3-5-11(13)15(18)19/h3-8H,1-2H3,(H,18,19)
InChIKey
RXNYMUIFCRXBJM-UHFFFAOYSA-N
Compound name
2-[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.08954 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.096816 154.9
[M+Na]+ 278.078758 163.4
[M-H]- 254.082264 162.4
[M+NH4]+ 273.123363 171.9
[M+K]+ 294.052698 160.0
[M+H-H2O]+ 238.086800 147.7
[M+HCOO]- 300.087741 178.8
[M+CH3COO]- 314.103391 199.0
[M+Na-2H]- 276.064206 157.9
[M]+ 255.08899142 155.3
[M]- 255.09008858 155.3
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.