CID 202979

Brn 0650989

Structural Information

Molecular Formula
C13H16N2S
SMILES
CC1CNCC2=C1C3=C(N2)C=CC(=C3)SC
InChI
InChI=1S/C13H16N2S/c1-8-6-14-7-12-13(8)10-5-9(16-2)3-4-11(10)15-12/h3-5,8,14-15H,6-7H2,1-2H3
InChIKey
LJOVJZAMLTYHOB-UHFFFAOYSA-N
Compound name
4-methyl-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

232.10342 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11070 149.8
[M+Na]+ 255.09264 160.0
[M-H]- 231.09614 150.4
[M+NH4]+ 250.13724 169.2
[M+K]+ 271.06658 153.4
[M+H-H2O]+ 215.10068 144.2
[M+HCOO]- 277.10162 161.7
[M+CH3COO]- 291.11727 161.4
[M+Na-2H]- 253.07809 152.6
[M]+ 232.10287 149.4
[M]- 232.10397 149.4
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.