CID 3056119

4-(piperidinomethyl)-2,3,4,9-tetrahydrothiopyrano(2,3-b)indole oxalate

Structural Information

Molecular Formula
C17H22N2S
SMILES
C1CCN(CC1)CC2CCSC3=C2C4=CC=CC=C4N3
InChI
InChI=1S/C17H22N2S/c1-4-9-19(10-5-1)12-13-8-11-20-17-16(13)14-6-2-3-7-15(14)18-17/h2-3,6-7,13,18H,1,4-5,8-12H2
InChIKey
XATOALUTMPMCDG-UHFFFAOYSA-N
Compound name
4-(piperidin-1-ylmethyl)-2,3,4,9-tetrahydrothiopyrano[2,3-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

286.15036 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.157636 163.8
[M+Na]+ 309.139578 170.1
[M-H]- 285.143084 167.2
[M+NH4]+ 304.184183 180.5
[M+K]+ 325.113518 163.5
[M+H-H2O]+ 269.147620 156.0
[M+HCOO]- 331.148561 173.2
[M+CH3COO]- 345.164211 173.4
[M+Na-2H]- 307.125026 165.1
[M]+ 286.14981142 159.4
[M]- 286.15090858 159.4
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

patents stripe