CID 39187

Tandamine

Structural Information

Molecular Formula
C18H26N2S
SMILES
CCN1C2=CC=CC=C2C3=C1C(SCC3)(C)CCN(C)C
InChI
InChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3
InChIKey
BRPOADLGOFPKKJ-UHFFFAOYSA-N
Compound name
2-(9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

866
Patents

302.18167 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.188946 170.9
[M+Na]+ 325.170888 179.5
[M-H]- 301.174394 176.1
[M+NH4]+ 320.215493 192.2
[M+K]+ 341.144828 175.1
[M+H-H2O]+ 285.178930 164.0
[M+HCOO]- 347.179871 186.6
[M+CH3COO]- 361.195521 182.6
[M+Na-2H]- 323.156336 173.2
[M]+ 302.18112142 175.9
[M]- 302.18221858 175.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe