CID 9859734

2-oxomelatonin

Structural Information

Molecular Formula
C13H16N2O3
SMILES
CC(=O)NCCC1C2=C(C=CC(=C2)OC)NC1=O
InChI
InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)
InChIKey
HNEAVHQAQROOMN-UHFFFAOYSA-N
Compound name
N-[2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

22
Patents

248.11609 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.123366 155.6
[M+Na]+ 271.105308 163.1
[M-H]- 247.108814 157.6
[M+NH4]+ 266.149913 173.7
[M+K]+ 287.079248 159.7
[M+H-H2O]+ 231.113350 149.1
[M+HCOO]- 293.114291 176.2
[M+CH3COO]- 307.129941 194.4
[M+Na-2H]- 269.090756 158.2
[M]+ 248.11554142 156.3
[M]- 248.11663858 156.3
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