CID 2870544

332109-95-2

Structural Information

Molecular Formula
C17H12N4S
SMILES
C1=CC=C(C=C1)C2=C(N=NC(=N2)SCC#N)C3=CC=CC=C3
InChI
InChI=1S/C17H12N4S/c18-11-12-22-17-19-15(13-7-3-1-4-8-13)16(20-21-17)14-9-5-2-6-10-14/h1-10H,12H2
InChIKey
NGOJXXLIRPWZJK-UHFFFAOYSA-N
Compound name
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

304.07828 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.08556 172.0
[M+Na]+ 327.06750 183.0
[M-H]- 303.07100 175.5
[M+NH4]+ 322.11210 181.4
[M+K]+ 343.04144 174.7
[M+H-H2O]+ 287.07554 154.9
[M+HCOO]- 349.07648 184.0
[M+CH3COO]- 363.09213 180.6
[M+Na-2H]- 325.05295 175.6
[M]+ 304.07773 167.8
[M]- 304.07883 167.8
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.