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

10
Patents

230.10553 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 151.5
[M+Na]+ 253.09475 162.0
[M-H]- 229.09825 154.1
[M+NH4]+ 248.13935 172.4
[M+K]+ 269.06869 158.0
[M+H-H2O]+ 213.10279 145.4
[M+HCOO]- 275.10373 171.5
[M+CH3COO]- 289.11938 164.5
[M+Na-2H]- 251.08020 154.4
[M]+ 230.10498 153.9
[M]- 230.10608 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