CID 120451

Brn 0685543

Structural Information

Molecular Formula
C18H16N2OS
SMILES
C1CNC(=O)C2=C1C3=C(N2)C=CC(=C3)SCC4=CC=CC=C4
InChI
InChI=1S/C18H16N2OS/c21-18-17-14(8-9-19-18)15-10-13(6-7-16(15)20-17)22-11-12-4-2-1-3-5-12/h1-7,10,20H,8-9,11H2,(H,19,21)
InChIKey
DENWQNUGTUJDNR-UHFFFAOYSA-N
Compound name
6-benzylsulfanyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.09833 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.10561 168.5
[M+Na]+ 331.08755 178.0
[M-H]- 307.09105 172.0
[M+NH4]+ 326.13215 183.9
[M+K]+ 347.06149 169.6
[M+H-H2O]+ 291.09559 161.2
[M+HCOO]- 353.09653 180.7
[M+CH3COO]- 367.11218 178.8
[M+Na-2H]- 329.07300 171.4
[M]+ 308.09778 168.0
[M]- 308.09888 168.0
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.