CID 206796

28735-33-3

Structural Information

Molecular Formula
C16H13N3S
SMILES
CSC1=NC(=C(N=N1)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C16H13N3S/c1-20-16-17-14(12-8-4-2-5-9-12)15(18-19-16)13-10-6-3-7-11-13/h2-11H,1H3
InChIKey
QJBICCUQQDXOQB-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5,6-diphenyl-1,2,4-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

9
Patents

279.083 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.09028 162.4
[M+Na]+ 302.07222 172.3
[M-H]- 278.07572 168.4
[M+NH4]+ 297.11682 174.7
[M+K]+ 318.04616 165.2
[M+H-H2O]+ 262.08026 152.3
[M+HCOO]- 324.08120 178.6
[M+CH3COO]- 338.09685 173.7
[M+Na-2H]- 300.05767 167.5
[M]+ 279.08245 163.8
[M]- 279.08355 163.8
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

patents stripe