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

76824
Patents

232.12119 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.128466 151.7
[M+Na]+ 255.110408 160.2
[M-H]- 231.113914 154.1
[M+NH4]+ 250.155013 170.6
[M+K]+ 271.084348 156.5
[M+H-H2O]+ 215.118450 145.0
[M+HCOO]- 277.119391 174.9
[M+CH3COO]- 291.135041 191.1
[M+Na-2H]- 253.095856 156.8
[M]+ 232.12064142 154.2
[M]- 232.12173858 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

literature stripe

Patent stripe

patents stripe