CID 6338068

5-(2-(dimethylamino)ethyl)-1,3,4,5-tetrahydrothiopyrano(4,3-b)indole monohydrochloride

Structural Information

Molecular Formula
C15H19N2OS
SMILES
CN(C)CC[N+]1(C2C=COC=C2C3=CC=CC=C31)S
InChI
InChI=1S/C15H19N2OS/c1-16(2)8-9-17(19)14-6-4-3-5-12(14)13-11-18-10-7-15(13)17/h3-7,10-11,15,19H,8-9H2,1-2H3/q+1
InChIKey
VRYSRSFJNZZNSA-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-(5-sulfanyl-4aH-pyrano[4,3-b]indol-5-ium-5-yl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.1218 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.12908 157.5
[M+Na]+ 298.11102 166.3
[M-H]- 274.11452 163.9
[M+NH4]+ 293.15562 178.2
[M+K]+ 314.08496 158.5
[M+H-H2O]+ 258.11906 153.8
[M+HCOO]- 320.12000 173.3
[M+CH3COO]- 334.13565 196.4
[M+Na-2H]- 296.09647 165.3
[M]+ 275.12125 161.1
[M]- 275.12235 161.1
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.