CID 5714672

61054-38-4

Structural Information

Molecular Formula
C17H11ClN4OS
SMILES
C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SCC(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H11ClN4OS/c18-11-7-5-10(6-8-11)14(23)9-24-17-20-16-15(21-22-17)12-3-1-2-4-13(12)19-16/h1-8H,9H2,(H,19,20,22)
InChIKey
BVEWEOSQBYKBKC-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

354.0342 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.04148 176.8
[M+Na]+ 377.02342 189.3
[M-H]- 353.02692 179.7
[M+NH4]+ 372.06802 189.1
[M+K]+ 392.99736 180.6
[M+H-H2O]+ 337.03146 168.3
[M+HCOO]- 399.03240 185.1
[M+CH3COO]- 413.04805 187.0
[M+Na-2H]- 375.00887 180.7
[M]+ 354.03365 182.6
[M]- 354.03475 182.6
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

No patent data available for this compound.