CID 363006

Nsc627545

Structural Information

Molecular Formula
C15H18N2O2S
SMILES
CC(=O)SCCC1C2=C(CCN1O)C3=CC=CC=C3N2
InChI
InChI=1S/C15H18N2O2S/c1-10(18)20-9-7-14-15-12(6-8-17(14)19)11-4-2-3-5-13(11)16-15/h2-5,14,16,19H,6-9H2,1H3
InChIKey
WFVXEFBRWNUGOG-UHFFFAOYSA-N
Compound name
S-[2-(2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)ethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1089 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.11618 165.3
[M+Na]+ 313.09812 174.0
[M-H]- 289.10162 165.5
[M+NH4]+ 308.14272 181.9
[M+K]+ 329.07206 168.1
[M+H-H2O]+ 273.10616 159.2
[M+HCOO]- 335.10710 176.0
[M+CH3COO]- 349.12275 175.5
[M+Na-2H]- 311.08357 166.4
[M]+ 290.10835 167.0
[M]- 290.10945 167.0
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.