CID 896

Melatonin

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
InChI
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
InChIKey
DRLFMBDRBRZALE-UHFFFAOYSA-N
Compound name
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

28340
References

75650
Patents

232.12119 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.12847 151.7
[M+Na]+ 255.11041 160.2
[M-H]- 231.11391 154.1
[M+NH4]+ 250.15501 170.6
[M+K]+ 271.08435 156.5
[M+H-H2O]+ 215.11845 145.0
[M+HCOO]- 277.11939 174.9
[M+CH3COO]- 291.13504 191.1
[M+Na-2H]- 253.09586 156.8
[M]+ 232.12064 154.2
[M]- 232.12174 154.2
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.