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 172.3
[M+Na]+ 317.15456 175.9
[M-H]- 293.15806 173.0
[M+NH4]+ 312.19916 187.4
[M+K]+ 333.12850 170.9
[M+H-H2O]+ 277.16260 165.1
[M+HCOO]- 339.16354 187.1
[M+CH3COO]- 353.17919 200.4
[M+Na-2H]- 315.14001 171.5
[M]+ 294.16479 176.9
[M]- 294.16589 176.9
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