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

literature stripe

Patent stripe

patents stripe