CID 1565929

18623-60-4

Structural Information

Molecular Formula
C7H9NO3S2
SMILES
C1C(=O)N(C(=S)S1)CCCC(=O)O
InChI
InChI=1S/C7H9NO3S2/c9-5-4-13-7(12)8(5)3-1-2-6(10)11/h1-4H2,(H,10,11)
InChIKey
KCDHBLVYRSYUBV-UHFFFAOYSA-N
Compound name
4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

28
Patents

219.00238 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.00966 145.2
[M+Na]+ 241.99160 153.1
[M-H]- 217.99510 145.9
[M+NH4]+ 237.03620 164.0
[M+K]+ 257.96554 149.2
[M+H-H2O]+ 201.99964 140.1
[M+HCOO]- 264.00058 154.5
[M+CH3COO]- 278.01623 181.5
[M+Na-2H]- 239.97705 141.9
[M]+ 219.00183 146.4
[M]- 219.00293 146.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe