CID 6402818

95663-79-9

Structural Information

Molecular Formula
C21H18N6OS2
SMILES
CCC1=NN=C(S1)NC(=O)CSC2=NC(=C(N=N2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H18N6OS2/c1-2-17-24-27-21(30-17)22-16(28)13-29-20-23-18(14-9-5-3-6-10-14)19(25-26-20)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,22,27,28)
InChIKey
OITDWBKRWVXCHH-UHFFFAOYSA-N
Compound name
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

434.09836 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.10564 195.6
[M+Na]+ 457.08758 205.3
[M-H]- 433.09108 202.5
[M+NH4]+ 452.13218 200.9
[M+K]+ 473.06152 195.7
[M+H-H2O]+ 417.09562 185.5
[M+HCOO]- 479.09656 205.5
[M+CH3COO]- 493.11221 203.7
[M+Na-2H]- 455.07303 196.1
[M]+ 434.09781 198.8
[M]- 434.09891 198.8
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.