CID 57354956

4-cyano-4-(dodecylsulfanylthiocarbonyl)sulfanylpentanoic acid

Structural Information

Molecular Formula
C19H33NO2S3
SMILES
CCCCCCCCCCCCSC(=S)SC(C)(CCC(=O)O)C#N
InChI
InChI=1S/C19H33NO2S3/c1-3-4-5-6-7-8-9-10-11-12-15-24-18(23)25-19(2,16-20)14-13-17(21)22/h3-15H2,1-2H3,(H,21,22)
InChIKey
RNTXYZIABJIFKQ-UHFFFAOYSA-N
Compound name
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1737
Patents

403.16733 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.17461 200.4
[M+Na]+ 426.15655 203.7
[M-H]- 402.16005 198.6
[M+NH4]+ 421.20115 210.4
[M+K]+ 442.13049 198.1
[M+H-H2O]+ 386.16459 187.6
[M+HCOO]- 448.16553 197.4
[M+CH3COO]- 462.18118 227.6
[M+Na-2H]- 424.14200 194.9
[M]+ 403.16678 200.7
[M]- 403.16788 200.7
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