CID 59347140

2-(((dodecylthio)carbonothioyl)thio)propanoic acid

Structural Information

Molecular Formula
C16H30O2S3
SMILES
CCCCCCCCCCCCSC(=S)SC(C)C(=O)O
InChI
InChI=1S/C16H30O2S3/c1-3-4-5-6-7-8-9-10-11-12-13-20-16(19)21-14(2)15(17)18/h14H,3-13H2,1-2H3,(H,17,18)
InChIKey
CFCFZJHCTNKHGJ-UHFFFAOYSA-N
Compound name
2-dodecylsulfanylcarbothioylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

508
Patents

350.1408 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.14808 180.6
[M+Na]+ 373.13002 181.8
[M-H]- 349.13352 176.3
[M+NH4]+ 368.17462 192.9
[M+K]+ 389.10396 174.3
[M+H-H2O]+ 333.13806 173.4
[M+HCOO]- 395.13900 179.7
[M+CH3COO]- 409.15465 210.7
[M+Na-2H]- 371.11547 173.4
[M]+ 350.14025 184.5
[M]- 350.14135 184.5
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