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 192.6
[M+Na]+ 423.08862 198.6
[M-H]- 399.09212 201.0
[M+NH4]+ 418.13322 197.7
[M+K]+ 439.06256 186.2
[M+H-H2O]+ 383.09666 184.1
[M+HCOO]- 445.09760 208.3
[M+CH3COO]- 459.11325 214.8
[M+Na-2H]- 421.07407 198.6
[M]+ 400.09885 191.2
[M]- 400.09995 191.2
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.