CID 24844830

Brn 0752237

Structural Information

Molecular Formula
C14H16N2S
SMILES
CCSC1=NC(CC2=C1NC3=CC=CC=C23)C
InChI
InChI=1S/C14H16N2S/c1-3-17-14-13-11(8-9(2)15-14)10-6-4-5-7-12(10)16-13/h4-7,9,16H,3,8H2,1-2H3
InChIKey
YBCJUVYPGUPSCL-UHFFFAOYSA-N
Compound name
1-ethylsulfanyl-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.10342 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.11070 153.4
[M+Na]+ 267.09264 164.8
[M-H]- 243.09614 155.7
[M+NH4]+ 262.13724 173.2
[M+K]+ 283.06658 158.6
[M+H-H2O]+ 227.10068 147.3
[M+HCOO]- 289.10162 168.0
[M+CH3COO]- 303.11727 165.9
[M+Na-2H]- 265.07809 157.0
[M]+ 244.10287 156.5
[M]- 244.10397 156.5
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.