CID 129373222

Cyclic melatonin

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CC(=O)N1CCC2=C1NC3=C2C=C(C=C3)OC
InChI
InChI=1S/C13H14N2O2/c1-8(16)15-6-5-10-11-7-9(17-2)3-4-12(11)14-13(10)15/h3-4,7,14H,5-6H2,1-2H3
InChIKey
ZQJVLSOGSIIBCF-UHFFFAOYSA-N
Compound name
1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

230.10553 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.112806 151.5
[M+Na]+ 253.094748 162.0
[M-H]- 229.098254 154.1
[M+NH4]+ 248.139353 172.4
[M+K]+ 269.068688 158.0
[M+H-H2O]+ 213.102790 145.4
[M+HCOO]- 275.103731 171.5
[M+CH3COO]- 289.119381 164.5
[M+Na-2H]- 251.080196 154.4
[M]+ 230.10498142 153.9
[M]- 230.10607858 153.9
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