CID 201534

6188-78-9

Structural Information

Molecular Formula
C16H30O4S
SMILES
CCCCCCCCCCCCSC(CC(=O)O)C(=O)O
InChI
InChI=1S/C16H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14(16(19)20)13-15(17)18/h14H,2-13H2,1H3,(H,17,18)(H,19,20)
InChIKey
RCBWERUHDMBSFV-UHFFFAOYSA-N
Compound name
2-dodecylsulfanylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

318.1865 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.19378 180.9
[M+Na]+ 341.17572 182.3
[M-H]- 317.17922 176.4
[M+NH4]+ 336.22032 193.9
[M+K]+ 357.14966 178.7
[M+H-H2O]+ 301.18376 174.3
[M+HCOO]- 363.18470 191.1
[M+CH3COO]- 377.20035 204.2
[M+Na-2H]- 339.16117 175.4
[M]+ 318.18595 186.5
[M]- 318.18705 186.5
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

patents stripe