CID 3047201

Brn 0889392

Structural Information

Molecular Formula
C18H17N3S
SMILES
CC1=CC=C(C=C1)C2=C(N=NC(=N2)SC)C3=CC=C(C=C3)C
InChI
InChI=1S/C18H17N3S/c1-12-4-8-14(9-5-12)16-17(20-21-18(19-16)22-3)15-10-6-13(2)7-11-15/h4-11H,1-3H3
InChIKey
YYOHQNLEWWGIMQ-UHFFFAOYSA-N
Compound name
5,6-bis(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

307.11432 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.12160 171.9
[M+Na]+ 330.10354 182.7
[M-H]- 306.10704 178.4
[M+NH4]+ 325.14814 183.7
[M+K]+ 346.07748 175.1
[M+H-H2O]+ 290.11158 161.7
[M+HCOO]- 352.11252 187.3
[M+CH3COO]- 366.12817 183.0
[M+Na-2H]- 328.08899 174.5
[M]+ 307.11377 174.8
[M]- 307.11487 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe