CID 211699

23517-67-1

Structural Information

Molecular Formula
C13H14BrNOS2
SMILES
CCCC1C(=O)N(C(=S)S1)C2=CC(=C(C=C2)Br)C
InChI
InChI=1S/C13H14BrNOS2/c1-3-4-11-12(16)15(13(17)18-11)9-5-6-10(14)8(2)7-9/h5-7,11H,3-4H2,1-2H3
InChIKey
KCYOLTMYVQUMST-UHFFFAOYSA-N
Compound name
3-(4-bromo-3-methylphenyl)-5-propyl-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

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.977306 153.3
[M+Na]+ 365.959248 167.7
[M-H]- 341.962754 162.1
[M+NH4]+ 361.003853 173.2
[M+K]+ 381.933188 153.5
[M+H-H2O]+ 325.967290 154.3
[M+HCOO]- 387.968231 163.5
[M+CH3COO]- 401.983881 205.4
[M+Na-2H]- 363.944696 152.4
[M]+ 342.96948142 174.5
[M]- 342.97057858 174.5
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.