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

20
Patents

221.14159 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.148866 151.8
[M+Na]+ 244.130808 156.8
[M-H]- 220.134314 156.7
[M+NH4]+ 239.175413 168.2
[M+K]+ 260.104748 156.9
[M+H-H2O]+ 204.138850 144.9
[M+HCOO]- 266.139791 170.6
[M+CH3COO]- 280.155441 192.6
[M+Na-2H]- 242.116256 159.1
[M]+ 221.14104142 152.1
[M]- 221.14213858 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

patents stripe