CID 20505

Isobutylaminomethylbenzodioxan

Structural Information

Molecular Formula
C13H19NO2
SMILES
CC(C)CNCC1COC2=CC=CC=C2O1
InChI
InChI=1S/C13H19NO2/c1-10(2)7-14-8-11-9-15-12-5-3-4-6-13(12)16-11/h3-6,10-11,14H,7-9H2,1-2H3
InChIKey
TWGSUHAQGNJLBP-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

221.14159 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.14887 151.8
[M+Na]+ 244.13081 156.8
[M-H]- 220.13431 156.7
[M+NH4]+ 239.17541 168.2
[M+K]+ 260.10475 156.9
[M+H-H2O]+ 204.13885 144.9
[M+HCOO]- 266.13979 170.6
[M+CH3COO]- 280.15544 192.6
[M+Na-2H]- 242.11626 159.1
[M]+ 221.14104 152.1
[M]- 221.14214 152.1
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

No patent data available for this compound.