CID 59831280

Diclofenac-2',3'-oxide

Structural Information

Molecular Formula
C14H11Cl2NO3
SMILES
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC3C2(O3)Cl)Cl
InChI
InChI=1S/C14H11Cl2NO3/c15-9-5-6-11-14(16,20-11)13(9)17-10-4-2-1-3-8(10)7-12(18)19/h1-6,11,17H,7H2,(H,18,19)
InChIKey
FFEFAUPXSXXFBD-UHFFFAOYSA-N
Compound name
2-[2-[(1,3-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)amino]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

311.0116 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.01888 163.5
[M+Na]+ 334.00082 179.5
[M+NH4]+ 329.04542 173.9
[M+K]+ 349.97476 171.9
[M-H]- 310.00432 175.1
[M+Na-2H]- 331.98627 173.7
[M]+ 311.01105 171.0
[M]- 311.01215 171.0
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.