CID 201474

Pas ethyl ester

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

CCOC(=O)C1=C(C=C(C=C1)N)O

InChI

InChI=1S/C9H11NO3/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5,11H,2,10H2,1H3

InChIKey

BEZQTEBPMMEPNB-UHFFFAOYSA-N

Compound name

ethyl 4-amino-2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 98
Patents: 181.0739 Da
Monoisotopic Mass: 2.0
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]+	182.081176	137.0
[M+Na]+	204.063118	145.0
[M-H]-	180.066624	139.4
[M+NH4]+	199.107723	156.1
[M+K]+	220.037058	143.3
[M+H-H2O]+	164.071160	131.4
[M+HCOO]-	226.072101	160.4
[M+CH3COO]-	240.087751	180.7
[M+Na-2H]-	202.048566	141.3
[M]+	181.07335142	136.9
[M]-	181.07444858	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe