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]+ 435.105636 195.6
[M+Na]+ 457.087578 205.3
[M-H]- 433.091084 202.5
[M+NH4]+ 452.132183 200.9
[M+K]+ 473.061518 195.7
[M+H-H2O]+ 417.095620 185.5
[M+HCOO]- 479.096561 205.5
[M+CH3COO]- 493.112211 203.7
[M+Na-2H]- 455.073026 196.1
[M]+ 434.09781142 198.8
[M]- 434.09890858 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.