CID 16227541

923133-50-0

Structural Information

Molecular Formula

C₁₄H₁₃NO₃

SMILES

C1OC2=C(O1)C=C(C=C2)NCC3=CC=CC=C3O

InChI

InChI=1S/C14H13NO3/c16-12-4-2-1-3-10(12)8-15-11-5-6-13-14(7-11)18-9-17-13/h1-7,15-16H,8-9H2

InChIKey

QCGXHTPXYBLLOW-UHFFFAOYSA-N

Compound name

2-[(1,3-benzodioxol-5-ylamino)methyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 243.08954 Da
Monoisotopic Mass: 2.9
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]+	244.096816	151.1
[M+Na]+	266.078758	158.8
[M-H]-	242.082264	159.0
[M+NH4]+	261.123363	167.7
[M+K]+	282.052698	157.2
[M+H-H2O]+	226.086800	144.7
[M+HCOO]-	288.087741	173.0
[M+CH3COO]-	302.103391	164.1
[M+Na-2H]-	264.064206	158.9
[M]+	243.08899142	152.3
[M]-	243.09008858	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.