CID 5390521

61054-36-2

Structural Information

Molecular Formula
C17H12N4OS
SMILES
C1=CC=C(C=C1)C(=O)CSC2=NC3=C(C4=CC=CC=C4N3)N=N2
InChI
InChI=1S/C17H12N4OS/c22-14(11-6-2-1-3-7-11)10-23-17-19-16-15(20-21-17)12-8-4-5-9-13(12)18-16/h1-9H,10H2,(H,18,19,21)
InChIKey
YMGSBRSYHIWAPI-UHFFFAOYSA-N
Compound name
1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

320.07318 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.08046 170.9
[M+Na]+ 343.06240 182.2
[M-H]- 319.06590 173.8
[M+NH4]+ 338.10700 183.6
[M+K]+ 359.03634 174.4
[M+H-H2O]+ 303.07044 162.1
[M+HCOO]- 365.07138 184.1
[M+CH3COO]- 379.08703 181.3
[M+Na-2H]- 341.04785 176.1
[M]+ 320.07263 174.4
[M]- 320.07373 174.4
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.