CID 130588573

{[3-(3-aminopropoxy)propoxy]methyl}benzene

Structural Information

Molecular Formula
C13H21NO2
SMILES
C1=CC=C(C=C1)COCCCOCCCN
InChI
InChI=1S/C13H21NO2/c14-8-4-9-15-10-5-11-16-12-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12,14H2
InChIKey
BDJLVNYVAIYYHC-UHFFFAOYSA-N
Compound name
3-(3-phenylmethoxypropoxy)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

223.15723 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.16451 152.8
[M+Na]+ 246.14645 157.5
[M-H]- 222.14995 154.9
[M+NH4]+ 241.19105 170.4
[M+K]+ 262.12039 155.2
[M+H-H2O]+ 206.15449 145.6
[M+HCOO]- 268.15543 176.9
[M+CH3COO]- 282.17108 191.6
[M+Na-2H]- 244.13190 158.1
[M]+ 223.15668 155.3
[M]- 223.15778 155.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe