CID 3076590

1,3-benzodioxole-5-methanol, alpha-((2-(dimethylamino)ethoxy)methyl)-, hydrochloride

Structural Information

Molecular Formula
C13H19NO4
SMILES
CN(C)CCOCC(C1=CC2=C(C=C1)OCO2)O
InChI
InChI=1S/C13H19NO4/c1-14(2)5-6-16-8-11(15)10-3-4-12-13(7-10)18-9-17-12/h3-4,7,11,15H,5-6,8-9H2,1-2H3
InChIKey
ZAYGXWSGYLBYJU-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.13141 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.13869 158.7
[M+Na]+ 276.12063 164.0
[M-H]- 252.12413 164.0
[M+NH4]+ 271.16523 175.4
[M+K]+ 292.09457 165.6
[M+H-H2O]+ 236.12867 152.5
[M+HCOO]- 298.12961 179.0
[M+CH3COO]- 312.14526 197.3
[M+Na-2H]- 274.10608 163.5
[M]+ 253.13086 163.5
[M]- 253.13196 163.5
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

No patent data available for this compound.