CID 6866482

406202-01-5

Structural Information

Molecular Formula
C18H15ClN4OS3
SMILES
C1=CC=C(C=C1)/C=N/NC(=O)CSC2=NN=C(S2)SCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H15ClN4OS3/c19-15-8-6-14(7-9-15)11-25-17-22-23-18(27-17)26-12-16(24)21-20-10-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,21,24)/b20-10+
InChIKey
ZMXUAPMQCLKWMY-KEBDBYFISA-N
Compound name
N-[(E)-benzylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.00964 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.01692 193.0
[M+Na]+ 456.99886 201.9
[M-H]- 433.00236 200.5
[M+NH4]+ 452.04346 203.6
[M+K]+ 472.97280 191.8
[M+H-H2O]+ 417.00690 185.4
[M+HCOO]- 479.00784 198.3
[M+CH3COO]- 493.02349 201.5
[M+Na-2H]- 454.98431 193.3
[M]+ 434.00909 197.6
[M]- 434.01019 197.6
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.