CID 131769936

3-hydroxymelatonin

Structural Information

Molecular Formula
C13H18N2O3
SMILES
CC(=O)NCCC1(CNC2=C1C=C(C=C2)OC)O
InChI
InChI=1S/C13H18N2O3/c1-9(16)14-6-5-13(17)8-15-12-4-3-10(18-2)7-11(12)13/h3-4,7,15,17H,5-6,8H2,1-2H3,(H,14,16)
InChIKey
DWMWOUAIGKAJNF-UHFFFAOYSA-N
Compound name
N-[2-(3-hydroxy-5-methoxy-1,2-dihydroindol-3-yl)ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

250.13174 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.139016 156.6
[M+Na]+ 273.120958 163.5
[M-H]- 249.124464 157.1
[M+NH4]+ 268.165563 175.8
[M+K]+ 289.094898 160.0
[M+H-H2O]+ 233.129000 150.8
[M+HCOO]- 295.129941 175.5
[M+CH3COO]- 309.145591 191.0
[M+Na-2H]- 271.106406 160.7
[M]+ 250.13119142 156.1
[M]- 250.13228858 156.1
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