CID 316026

2-tetradecylsulfanylbutanedioic acid

Structural Information

Molecular Formula
C18H34O4S
SMILES
CCCCCCCCCCCCCCSC(CC(=O)O)C(=O)O
InChI
InChI=1S/C18H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-16(18(21)22)15-17(19)20/h16H,2-15H2,1H3,(H,19,20)(H,21,22)
InChIKey
AWUNRJFNMPBSLS-UHFFFAOYSA-N
Compound name
2-tetradecylsulfanylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

346.21777 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22505 189.5
[M+Na]+ 369.20699 190.0
[M-H]- 345.21049 184.6
[M+NH4]+ 364.25159 201.4
[M+K]+ 385.18093 185.9
[M+H-H2O]+ 329.21503 182.5
[M+HCOO]- 391.21597 199.1
[M+CH3COO]- 405.23162 210.1
[M+Na-2H]- 367.19244 183.0
[M]+ 346.21722 195.9
[M]- 346.21832 195.9
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

No patent data available for this compound.