CID 4109674

11-(phenylthio)undecanoic acid

Structural Information

Molecular Formula
C17H26O2S
SMILES
C1=CC=C(C=C1)SCCCCCCCCCCC(=O)O
InChI
InChI=1S/C17H26O2S/c18-17(19)14-10-5-3-1-2-4-6-11-15-20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19)
InChIKey
BPYSWIMKOZCXIH-UHFFFAOYSA-N
Compound name
11-phenylsulfanylundecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

294.16534 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.17262 172.2
[M+Na]+ 317.15456 182.1
[M+NH4]+ 312.19916 179.5
[M+K]+ 333.12850 172.2
[M-H]- 293.15806 173.5
[M+Na-2H]- 315.14001 176.1
[M]+ 294.16479 174.3
[M]- 294.16589 174.3
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

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