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

204
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 152.7
[M+Na]+ 329.98989 156.7
[M+NH4]+ 325.03449 154.3
[M+K]+ 345.96383 148.4
[M-H]- 305.99339 142.5
[M+Na-2H]- 327.97534 149.5
[M]+ 307.00012 150.3
[M]- 307.00122 150.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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