CID 124203154

4-((((2-carboxyethyl)thio)carbonothioyl)thio)-4-cyanopentanoic acid

Structural Information

Molecular Formula
C10H13NO4S3
SMILES
CC(CCC(=O)O)(C#N)SC(=S)SCCC(=O)O
InChI
InChI=1S/C10H13NO4S3/c1-10(6-11,4-2-7(12)13)18-9(16)17-5-3-8(14)15/h2-5H2,1H3,(H,12,13)(H,14,15)
InChIKey
CTLAWKZAJCYIFX-UHFFFAOYSA-N
Compound name
4-(2-carboxyethylsulfanylcarbothioylsulfanyl)-4-cyanopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

206
Patents

307.00067 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.00795 178.5
[M+Na]+ 329.98989 183.7
[M-H]- 305.99339 176.4
[M+NH4]+ 325.03449 190.5
[M+K]+ 345.96383 180.1
[M+H-H2O]+ 289.99793 166.8
[M+HCOO]- 351.99887 175.9
[M+CH3COO]- 366.01452 206.4
[M+Na-2H]- 327.97534 175.0
[M]+ 307.00012 175.4
[M]- 307.00122 175.4
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