CID 2857183

5-methyl-3-[2-(1-piperidinyl)ethylthio]-[1,2,4]triazino[5,6-b]indole

Structural Information

Molecular Formula
C17H21N5S
SMILES
CN1C2=CC=CC=C2C3=C1N=C(N=N3)SCCN4CCCCC4
InChI
InChI=1S/C17H21N5S/c1-21-14-8-4-3-7-13(14)15-16(21)18-17(20-19-15)23-12-11-22-9-5-2-6-10-22/h3-4,7-8H,2,5-6,9-12H2,1H3
InChIKey
XITGWFXTPSSAOI-UHFFFAOYSA-N
Compound name
5-methyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

327.15176 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.15904 176.5
[M+Na]+ 350.14098 186.3
[M-H]- 326.14448 178.1
[M+NH4]+ 345.18558 188.4
[M+K]+ 366.11492 179.2
[M+H-H2O]+ 310.14902 166.2
[M+HCOO]- 372.14996 186.1
[M+CH3COO]- 386.16561 185.6
[M+Na-2H]- 348.12643 178.6
[M]+ 327.15121 178.2
[M]- 327.15231 178.2
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.