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: 607
Patents: 275.07938 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	276.086656	159.1
[M+Na]+	298.068598	166.1
[M-H]-	274.072104	161.3
[M+NH4]+	293.113203	172.2
[M+K]+	314.042538	162.1
[M+H-H2O]+	258.076640	152.2
[M+HCOO]-	320.077581	178.5
[M+CH3COO]-	334.093231	193.3
[M+Na-2H]-	296.054046	161.7
[M]+	275.07883142	157.5
[M]-	275.07992858	157.5

Literature stripe

literature stripe

Patent stripe

patents stripe