CID 184285

Melandrin

Structural Information

Molecular Formula
C14H11NO5
SMILES
C1=CC(=CC=C1C(=O)NC2=C(C=C(C=C2)O)C(=O)O)O
InChI
InChI=1S/C14H11NO5/c16-9-3-1-8(2-4-9)13(18)15-12-6-5-10(17)7-11(12)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20)
InChIKey
ZOKNFJAARIIMMM-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[(4-hydroxybenzoyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

273.06372 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.07100 158.0
[M+Na]+ 296.05294 164.6
[M-H]- 272.05644 161.4
[M+NH4]+ 291.09754 171.5
[M+K]+ 312.02688 161.3
[M+H-H2O]+ 256.06098 150.9
[M+HCOO]- 318.06192 178.2
[M+CH3COO]- 332.07757 193.7
[M+Na-2H]- 294.03839 160.6
[M]+ 273.06317 156.4
[M]- 273.06427 156.4
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