CID 3896

Lavendustin c

Structural Information

Molecular Formula
C14H13NO5
SMILES
C1=CC(=C(C=C1NCC2=C(C=CC(=C2)O)O)C(=O)O)O
InChI
InChI=1S/C14H13NO5/c16-10-2-4-12(17)8(5-10)7-15-9-1-3-13(18)11(6-9)14(19)20/h1-6,15-18H,7H2,(H,19,20)
InChIKey
LULATDWLDJOKCX-UHFFFAOYSA-N
Compound name
5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

739
Patents

275.07938 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.08666 159.1
[M+Na]+ 298.06860 166.1
[M-H]- 274.07210 161.3
[M+NH4]+ 293.11320 172.2
[M+K]+ 314.04254 162.1
[M+H-H2O]+ 258.07664 152.2
[M+HCOO]- 320.07758 178.5
[M+CH3COO]- 334.09323 193.3
[M+Na-2H]- 296.05405 161.7
[M]+ 275.07883 157.5
[M]- 275.07993 157.5
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