CID 15480180

Diclofenac 2,5-quinone imine

Structural Information

Molecular Formula
C14H9Cl2NO3
SMILES
C1=CC(=C(C(=C1)Cl)N=C2C=CC(=O)C=C2CC(=O)O)Cl
InChI
InChI=1S/C14H9Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6H,7H2,(H,19,20)
InChIKey
GTSUHSLLLCOPRM-UHFFFAOYSA-N
Compound name
2-[6-(2,6-dichlorophenyl)imino-3-oxocyclohexa-1,4-dien-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

308.99594 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.00322 163.5
[M+Na]+ 331.98516 173.6
[M-H]- 307.98866 170.2
[M+NH4]+ 327.02976 179.7
[M+K]+ 347.95910 167.4
[M+H-H2O]+ 291.99320 158.1
[M+HCOO]- 353.99414 178.2
[M+CH3COO]- 368.00979 204.0
[M+Na-2H]- 329.97061 165.8
[M]+ 308.99539 167.2
[M]- 308.99649 167.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.