CID 211740

23554-93-0

Structural Information

Molecular Formula
C13H14BrNOS2
SMILES
CCCCC1C(=O)N(C(=S)S1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C13H14BrNOS2/c1-2-3-4-11-12(16)15(13(17)18-11)10-7-5-9(14)6-8-10/h5-8,11H,2-4H2,1H3
InChIKey
DDHDUSQYKKLIJV-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-5-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.97003 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.97731 154.0
[M+Na]+ 365.95925 167.7
[M-H]- 341.96275 162.5
[M+NH4]+ 361.00385 173.7
[M+K]+ 381.93319 153.5
[M+H-H2O]+ 325.96729 154.8
[M+HCOO]- 387.96823 164.2
[M+CH3COO]- 401.98388 204.3
[M+Na-2H]- 363.94470 153.6
[M]+ 342.96948 174.9
[M]- 342.97058 174.9
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.