CID 175593

81329-90-0

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

C1OC2=C(O1)C=C(C=C2)NCCO

InChI

InChI=1S/C9H11NO3/c11-4-3-10-7-1-2-8-9(5-7)13-6-12-8/h1-2,5,10-11H,3-4,6H2

InChIKey

BQHMISUMCDYQTR-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-ylamino)ethanol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 5807
Patents: 181.0739 Da
Monoisotopic Mass: 0.9
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	135.0
[M+Na]+	204.063118	142.4
[M-H]-	180.066624	139.5
[M+NH4]+	199.107723	154.2
[M+K]+	220.037058	142.4
[M+H-H2O]+	164.071160	129.8
[M+HCOO]-	226.072101	157.0
[M+CH3COO]-	240.087751	178.8
[M+Na-2H]-	202.048566	144.0
[M]+	181.07335142	136.4
[M]-	181.07444858	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe