CID 1543091

477331-45-6

Structural Information

Molecular Formula
C17H14ClN3OS3
SMILES
C1=CC=C(C=C1)CSC2=NN=C(S2)SCC(=O)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H14ClN3OS3/c18-13-7-4-8-14(9-13)19-15(22)11-24-17-21-20-16(25-17)23-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,19,22)
InChIKey
METFVZZELZJGLQ-UHFFFAOYSA-N
Compound name
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.99875 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.00603 184.6
[M+Na]+ 429.98797 194.1
[M-H]- 405.99147 191.3
[M+NH4]+ 425.03257 196.1
[M+K]+ 445.96191 184.4
[M+H-H2O]+ 389.99601 178.0
[M+HCOO]- 451.99695 187.9
[M+CH3COO]- 466.01260 193.6
[M+Na-2H]- 427.97342 184.1
[M]+ 406.99820 188.7
[M]- 406.99930 188.7
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.