CID 21885285

39839-49-1

Structural Information

Molecular Formula

C₁₀H₉NO₄

SMILES

C=CC(=O)NC1=CC(=C(C=C1)O)C(=O)O

InChI

InChI=1S/C10H9NO4/c1-2-9(13)11-6-3-4-8(12)7(5-6)10(14)15/h2-5,12H,1H2,(H,11,13)(H,14,15)

InChIKey

QQSAUUOOHVYERA-UHFFFAOYSA-N

Compound name

2-hydroxy-5-(prop-2-enoylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 55
Patents: 207.05316 Da
Monoisotopic Mass: 2.2
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]+	208.060436	141.9
[M+Na]+	230.042378	149.2
[M-H]-	206.045884	143.3
[M+NH4]+	225.086983	159.1
[M+K]+	246.016318	146.6
[M+H-H2O]+	190.050420	136.2
[M+HCOO]-	252.051361	163.6
[M+CH3COO]-	266.067011	183.4
[M+Na-2H]-	228.027826	145.0
[M]+	207.05261142	140.7
[M]-	207.05370858	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe