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

735
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 161.2
[M+Na]+ 298.06860 172.4
[M+NH4]+ 293.11320 166.5
[M+K]+ 314.04254 168.5
[M-H]- 274.07210 162.7
[M+Na-2H]- 296.05405 166.4
[M]+ 275.07883 162.8
[M]- 275.07993 162.8
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

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