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

24
Patents

250.13174 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.13902 156.6
[M+Na]+ 273.12096 163.5
[M-H]- 249.12446 157.1
[M+NH4]+ 268.16556 175.8
[M+K]+ 289.09490 160.0
[M+H-H2O]+ 233.12900 150.8
[M+HCOO]- 295.12994 175.5
[M+CH3COO]- 309.14559 191.0
[M+Na-2H]- 271.10641 160.7
[M]+ 250.13119 156.1
[M]- 250.13229 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