CID 2899890

400863-91-4

Structural Information

Molecular Formula
C27H20N4OS
SMILES
C1=CC=C(C=C1)C2=C(N=NC(=N2)SCC(=O)NC3=CC4=CC=CC=C4C=C3)C5=CC=CC=C5
InChI
InChI=1S/C27H20N4OS/c32-24(28-23-16-15-19-9-7-8-14-22(19)17-23)18-33-27-29-25(20-10-3-1-4-11-20)26(30-31-27)21-12-5-2-6-13-21/h1-17H,18H2,(H,28,32)
InChIKey
VQYHTUOERORXEX-UHFFFAOYSA-N
Compound name
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.13577 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.14305 206.0
[M+Na]+ 471.12499 213.0
[M-H]- 447.12849 214.6
[M+NH4]+ 466.16959 210.8
[M+K]+ 487.09893 203.2
[M+H-H2O]+ 431.13303 193.0
[M+HCOO]- 493.13397 219.4
[M+CH3COO]- 507.14962 213.1
[M+Na-2H]- 469.11044 211.0
[M]+ 448.13522 206.4
[M]- 448.13632 206.4
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.