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]+ 254.13869 157.5
[M+Na]+ 276.12063 161.4
[M-H]- 252.12413 159.6
[M+NH4]+ 271.16523 170.9
[M+K]+ 292.09457 160.9
[M+H-H2O]+ 236.12867 150.6
[M+HCOO]- 298.12961 173.7
[M+CH3COO]- 312.14526 192.1
[M+Na-2H]- 274.10608 164.1
[M]+ 253.13086 157.2
[M]- 253.13196 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.