CID 700555

36047-61-7

Structural Information

Molecular Formula
C17H14N4S
SMILES
C1=CC=C(C=C1)CCN2C3=CC=CC=C3C4=NNC(=S)N=C42
InChI
InChI=1S/C17H14N4S/c22-17-18-16-15(19-20-17)13-8-4-5-9-14(13)21(16)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,20,22)
InChIKey
JZMKJONDRDUVGT-UHFFFAOYSA-N
Compound name
5-(2-phenylethyl)-2H-[1,2,4]triazino[5,6-b]indole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

306.0939 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10118 169.1
[M+Na]+ 329.08312 182.0
[M-H]- 305.08662 172.2
[M+NH4]+ 324.12772 182.9
[M+K]+ 345.05706 173.0
[M+H-H2O]+ 289.09116 160.4
[M+HCOO]- 351.09210 183.1
[M+CH3COO]- 365.10775 180.2
[M+Na-2H]- 327.06857 174.2
[M]+ 306.09335 172.3
[M]- 306.09445 172.3
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.