CID 3002247

13208-82-7

Structural Information

Molecular Formula
C10H16N2O4S4
SMILES
C(CSC(=S)NCCNC(=S)SCCC(=O)O)C(=O)O
InChI
InChI=1S/C10H16N2O4S4/c13-7(14)1-5-19-9(17)11-3-4-12-10(18)20-6-2-8(15)16/h1-6H2,(H,11,17)(H,12,18)(H,13,14)(H,15,16)
InChIKey
XZDBWFBHEORTNG-UHFFFAOYSA-N
Compound name
3-[2-(2-carboxyethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.9993 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.00658 175.5
[M+Na]+ 378.98852 175.1
[M-H]- 354.99202 168.1
[M+NH4]+ 374.03312 184.0
[M+K]+ 394.96246 164.8
[M+H-H2O]+ 338.99656 167.3
[M+HCOO]- 400.99750 169.3
[M+CH3COO]- 415.01315 208.6
[M+Na-2H]- 376.97397 172.5
[M]+ 355.99875 171.6
[M]- 355.99985 171.6
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.