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]+ 310.003216 163.5
[M+Na]+ 331.985158 173.6
[M-H]- 307.988664 170.2
[M+NH4]+ 327.029763 179.7
[M+K]+ 347.959098 167.4
[M+H-H2O]+ 291.993200 158.1
[M+HCOO]- 353.994141 178.2
[M+CH3COO]- 368.009791 204.0
[M+Na-2H]- 329.970606 165.8
[M]+ 308.99539142 167.2
[M]- 308.99648858 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.