CID 3126444

330551-81-0

Structural Information

Molecular Formula
C22H16ClN3S
SMILES
C1=CC=C(C=C1)C2=C(N=NC(=N2)SCC3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C22H16ClN3S/c23-19-13-11-16(12-14-19)15-27-22-24-20(17-7-3-1-4-8-17)21(25-26-22)18-9-5-2-6-10-18/h1-14H,15H2
InChIKey
JUJYLMOJEZTNIG-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methylsulfanyl]-5,6-diphenyl-1,2,4-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.07535 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.08263 189.6
[M+Na]+ 412.06457 199.4
[M-H]- 388.06807 197.8
[M+NH4]+ 407.10917 197.7
[M+K]+ 428.03851 189.3
[M+H-H2O]+ 372.07261 177.7
[M+HCOO]- 434.07355 200.1
[M+CH3COO]- 448.08920 198.8
[M+Na-2H]- 410.05002 192.9
[M]+ 389.07480 192.5
[M]- 389.07590 192.6
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.