CID 408359

N-(2h-1,3-benzodioxol-5-ylmethyl)aniline

Structural Information

Molecular Formula
C14H13NO2
SMILES
C1OC2=C(O1)C=C(C=C2)CNC3=CC=CC=C3
InChI
InChI=1S/C14H13NO2/c1-2-4-12(5-3-1)15-9-11-6-7-13-14(8-11)17-10-16-13/h1-8,15H,9-10H2
InChIKey
YFPTUQPYCPKYRU-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-ylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

227.09464 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.10192 149.4
[M+Na]+ 250.08386 163.4
[M+NH4]+ 245.12846 159.2
[M+K]+ 266.05780 157.8
[M-H]- 226.08736 157.5
[M+Na-2H]- 248.06931 157.3
[M]+ 227.09409 153.8
[M]- 227.09519 153.8
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

patents stripe