CID 1971494

618432-03-4

Structural Information

Molecular Formula
C17H14BrN3OS3
SMILES
C1=CC=C(C=C1)CSC2=NN=C(S2)SCC(=O)NC3=CC=CC=C3Br
InChI
InChI=1S/C17H14BrN3OS3/c18-13-8-4-5-9-14(13)19-15(22)11-24-17-21-20-16(25-17)23-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,22)
InChIKey
QVTFIXCRRZTQNS-UHFFFAOYSA-N
Compound name
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-bromophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.94824 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.95552 165.1
[M+Na]+ 473.93746 178.0
[M-H]- 449.94096 174.2
[M+NH4]+ 468.98206 178.7
[M+K]+ 489.91140 161.8
[M+H-H2O]+ 433.94550 165.1
[M+HCOO]- 495.94644 172.3
[M+CH3COO]- 509.96209 177.3
[M+Na-2H]- 471.92291 168.9
[M]+ 450.94769 185.7
[M]- 450.94879 185.7
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.