CID 6338066

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

Structural Information

Molecular Formula
C16H21N2OS
SMILES
CN(C)CCC[N+]1(C2C=COC=C2C3=CC=CC=C31)S
InChI
InChI=1S/C16H21N2OS/c1-17(2)9-5-10-18(20)15-7-4-3-6-13(15)14-12-19-11-8-16(14)18/h3-4,6-8,11-12,16,20H,5,9-10H2,1-2H3/q+1
InChIKey
ILCDVCLXHOIEIS-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-(5-sulfanyl-4aH-pyrano[4,3-b]indol-5-ium-5-yl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.13745 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.14473 162.2
[M+Na]+ 312.12667 170.5
[M-H]- 288.13017 168.3
[M+NH4]+ 307.17127 182.3
[M+K]+ 328.10061 162.5
[M+H-H2O]+ 272.13471 158.3
[M+HCOO]- 334.13565 177.6
[M+CH3COO]- 348.15130 199.4
[M+Na-2H]- 310.11212 169.4
[M]+ 289.13690 166.1
[M]- 289.13800 166.1
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.