CID 43382

Orpanoxin

Structural Information

Molecular Formula
C13H11ClO4
SMILES
C1=CC(=CC=C1C2=CC=C(O2)C(CC(=O)O)O)Cl
InChI
InChI=1S/C13H11ClO4/c14-9-3-1-8(2-4-9)11-5-6-12(18-11)10(15)7-13(16)17/h1-6,10,15H,7H2,(H,16,17)
InChIKey
YLJRTDTWWRXOFG-UHFFFAOYSA-N
Compound name
3-[5-(4-chlorophenyl)furan-2-yl]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4372
Patents

266.03458 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.04186 156.2
[M+Na]+ 289.02380 164.4
[M-H]- 265.02730 161.5
[M+NH4]+ 284.06840 172.5
[M+K]+ 304.99774 160.9
[M+H-H2O]+ 249.03184 151.1
[M+HCOO]- 311.03278 172.2
[M+CH3COO]- 325.04843 189.2
[M+Na-2H]- 287.00925 158.1
[M]+ 266.03403 159.4
[M]- 266.03513 159.4
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