CID 65595

Tipindole

Structural Information

Molecular Formula
C16H20N2O2S
SMILES
CN(C)CCOC(=O)C1=CC2=C(C=C1)NC3=C2CSCC3
InChI
InChI=1S/C16H20N2O2S/c1-18(2)6-7-20-16(19)11-3-4-14-12(9-11)13-10-21-8-5-15(13)17-14/h3-4,9,17H,5-8,10H2,1-2H3
InChIKey
WNDHLINIYZAWCR-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

46
Patents

304.12454 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.131816 168.7
[M+Na]+ 327.113758 175.6
[M-H]- 303.117264 172.4
[M+NH4]+ 322.158363 186.6
[M+K]+ 343.087698 171.7
[M+H-H2O]+ 287.121800 162.1
[M+HCOO]- 349.122741 183.2
[M+CH3COO]- 363.138391 205.5
[M+Na-2H]- 325.099206 170.6
[M]+ 304.12399142 172.1
[M]- 304.12508858 172.1
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