CID 2870380

3-((4-nitrobenzyl)thio)-5,6-diphenyl-1,2,4-triazine

Structural Information

Molecular Formula
C22H16N4O2S
SMILES
C1=CC=C(C=C1)C2=C(N=NC(=N2)SCC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4
InChI
InChI=1S/C22H16N4O2S/c27-26(28)19-13-11-16(12-14-19)15-29-22-23-20(17-7-3-1-4-8-17)21(24-25-22)18-9-5-2-6-10-18/h1-14H,15H2
InChIKey
BAVJBMBARHMHRA-UHFFFAOYSA-N
Compound name
3-[(4-nitrophenyl)methylsulfanyl]-5,6-diphenyl-1,2,4-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.0994 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.10668 188.0
[M+Na]+ 423.08862 207.2
[M+NH4]+ 418.13322 196.1
[M+K]+ 439.06256 197.8
[M-H]- 399.09212 197.6
[M+Na-2H]- 421.07407 202.0
[M]+ 400.09885 194.2
[M]- 400.09995 194.2
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

No patent data available for this compound.