CID 26139

13627-76-4

Structural Information

Molecular Formula
C13H19NO4
SMILES
C1C(OC2=CC=CC=C2O1)C(CNCCCO)O
InChI
InChI=1S/C13H19NO4/c15-7-3-6-14-8-10(16)13-9-17-11-4-1-2-5-12(11)18-13/h1-2,4-5,10,13-16H,3,6-9H2
InChIKey
ZCADBAFJROJWGG-UHFFFAOYSA-N
Compound name
3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.13141 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.138686 157.5
[M+Na]+ 276.120628 161.4
[M-H]- 252.124134 159.6
[M+NH4]+ 271.165233 170.9
[M+K]+ 292.094568 160.9
[M+H-H2O]+ 236.128670 150.6
[M+HCOO]- 298.129611 173.7
[M+CH3COO]- 312.145261 192.1
[M+Na-2H]- 274.106076 164.1
[M]+ 253.13086142 157.2
[M]- 253.13195858 157.2
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.