CID 378339

12-(ethylthio)dodecanoic acid

Structural Information

Molecular Formula
C14H28O2S
SMILES
CCSCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C14H28O2S/c1-2-17-13-11-9-7-5-3-4-6-8-10-12-14(15)16/h2-13H2,1H3,(H,15,16)
InChIKey
DSQBWINXXHAPMB-UHFFFAOYSA-N
Compound name
12-ethylsulfanyldodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

260.181 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.18828 166.2
[M+Na]+ 283.17022 169.5
[M-H]- 259.17372 163.6
[M+NH4]+ 278.21482 182.8
[M+K]+ 299.14416 165.9
[M+H-H2O]+ 243.17826 159.9
[M+HCOO]- 305.17920 180.0
[M+CH3COO]- 319.19485 196.2
[M+Na-2H]- 281.15567 164.0
[M]+ 260.18045 172.1
[M]- 260.18155 172.1
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