CID 162345054

Ns00133354

Structural Information

Molecular Formula
C15H12ClNO3
SMILES
CC1=C(C(=O)C=CC1=NC2=C(C=CC=C2Cl)C(=O)O)C
InChI
InChI=1S/C15H12ClNO3/c1-8-9(2)13(18)7-6-12(8)17-14-10(15(19)20)4-3-5-11(14)16/h3-7H,1-2H3,(H,19,20)
InChIKey
BUVAFUXCAKUPCM-UHFFFAOYSA-N
Compound name
3-chloro-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

289.05057 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.057846 161.4
[M+Na]+ 312.039788 171.6
[M-H]- 288.043294 169.1
[M+NH4]+ 307.084393 178.2
[M+K]+ 328.013728 166.5
[M+H-H2O]+ 272.047830 155.3
[M+HCOO]- 334.048771 180.7
[M+CH3COO]- 348.064421 203.9
[M+Na-2H]- 310.025236 163.2
[M]+ 289.05002142 164.5
[M]- 289.05111858 164.5
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.