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 144.8
[M+Na]+ 241.07699 154.6
[M-H]- 217.08049 145.2
[M+NH4]+ 236.12159 164.4
[M+K]+ 257.05093 148.3
[M+H-H2O]+ 201.08503 139.1
[M+HCOO]- 263.08597 157.1
[M+CH3COO]- 277.10162 156.6
[M+Na-2H]- 239.06244 148.9
[M]+ 218.08722 143.7
[M]- 218.08832 143.7
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.