CID 78379

4649-06-3

Structural Information

Molecular Formula
C9H13NO3S2
SMILES
C1C(=O)N(C(=S)S1)CCCCCC(=O)O
InChI
InChI=1S/C9H13NO3S2/c11-7-6-15-9(14)10(7)5-3-1-2-4-8(12)13/h1-6H2,(H,12,13)
InChIKey
IRBFCXHIPZRVJO-UHFFFAOYSA-N
Compound name
6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

10
Patents

247.03369 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.04097 153.5
[M+Na]+ 270.02291 160.5
[M-H]- 246.02641 153.8
[M+NH4]+ 265.06751 171.2
[M+K]+ 285.99685 156.1
[M+H-H2O]+ 230.03095 148.1
[M+HCOO]- 292.03189 162.2
[M+CH3COO]- 306.04754 187.4
[M+Na-2H]- 268.00836 149.4
[M]+ 247.03314 155.4
[M]- 247.03424 155.4
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