CID 176472667

2-(3-dodecylsulfanylpropanoyloxy)acetic acid

Structural Information

Molecular Formula
C17H32O4S
SMILES
CCCCCCCCCCCCSCCC(=O)OCC(=O)O
InChI
InChI=1S/C17H32O4S/c1-2-3-4-5-6-7-8-9-10-11-13-22-14-12-17(20)21-15-16(18)19/h2-15H2,1H3,(H,18,19)
InChIKey
ZQYBEUHAIQRLPO-UHFFFAOYSA-N
Compound name
2-(3-dodecylsulfanylpropanoyloxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.20212 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.209396 184.8
[M+Na]+ 355.191338 186.6
[M-H]- 331.194844 181.6
[M+NH4]+ 350.235943 198.2
[M+K]+ 371.165278 183.1
[M+H-H2O]+ 315.199380 177.7
[M+HCOO]- 377.200321 197.4
[M+CH3COO]- 391.215971 208.2
[M+Na-2H]- 353.176786 180.4
[M]+ 332.20157142 193.3
[M]- 332.20266858 193.3
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.