CID 211690

23517-56-8

Structural Information

Molecular Formula
C13H13BrClNOS2
SMILES
CCCCC1C(=O)N(C(=S)S1)C2=CC(=C(C=C2)Br)Cl
InChI
InChI=1S/C13H13BrClNOS2/c1-2-3-4-11-12(17)16(13(18)19-11)8-5-6-9(14)10(15)7-8/h5-7,11H,2-4H2,1H3
InChIKey
JMBQEVHBTYVLJM-UHFFFAOYSA-N
Compound name
3-(4-bromo-3-chlorophenyl)-5-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.93106 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.93834 159.5
[M+Na]+ 399.92028 174.5
[M-H]- 375.92378 168.4
[M+NH4]+ 394.96488 179.0
[M+K]+ 415.89422 158.9
[M+H-H2O]+ 359.92832 161.2
[M+HCOO]- 421.92926 165.3
[M+CH3COO]- 435.94491 208.7
[M+Na-2H]- 397.90573 158.2
[M]+ 376.93051 182.2
[M]- 376.93161 182.2
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.