CID 162036

2,3-dihydroxyalclofenac

Structural Information

Molecular Formula
C11H13ClO5
SMILES
C1=CC(=C(C=C1CC(=O)O)Cl)OCC(CO)O
InChI
InChI=1S/C11H13ClO5/c12-9-3-7(4-11(15)16)1-2-10(9)17-6-8(14)5-13/h1-3,8,13-14H,4-6H2,(H,15,16)
InChIKey
FWBDSMMEVOJFAT-UHFFFAOYSA-N
Compound name
2-[3-chloro-4-(2,3-dihydroxypropoxy)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.04517 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.05245 151.9
[M+Na]+ 283.03439 159.2
[M-H]- 259.03789 151.7
[M+NH4]+ 278.07899 167.5
[M+K]+ 299.00833 155.4
[M+H-H2O]+ 243.04243 147.4
[M+HCOO]- 305.04337 166.2
[M+CH3COO]- 319.05902 187.2
[M+Na-2H]- 281.01984 153.5
[M]+ 260.04462 155.0
[M]- 260.04572 155.0
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.