CID 98839

13758-34-4

Structural Information

Molecular Formula
C12H14N2S
SMILES
CSC1=CC2=C(C=C1)NC3=C2CCNC3
InChI
InChI=1S/C12H14N2S/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3
InChIKey
CDKWKTNSSJEIBH-UHFFFAOYSA-N
Compound name
6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.08777 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.09505 145.5
[M+Na]+ 241.07699 158.7
[M+NH4]+ 236.12159 155.6
[M+K]+ 257.05093 150.8
[M-H]- 217.08049 147.7
[M+Na-2H]- 239.06244 150.4
[M]+ 218.08722 148.5
[M]- 218.08832 148.5
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.