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
2
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 158.5
[M+Na]+ 334.00082 169.7
[M-H]- 310.00432 165.7
[M+NH4]+ 329.04542 170.8
[M+K]+ 349.97476 165.0
[M+H-H2O]+ 294.00886 154.1
[M+HCOO]- 356.00980 170.3
[M+CH3COO]- 370.02545 170.3
[M+Na-2H]- 331.98627 165.2
[M]+ 311.01105 166.1
[M]- 311.01215 166.1
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

patents stripe