CID 139596612

C15-spc

Structural Information

Molecular Formula
C21H34O5S
SMILES
CCCCCCCC(CCCCCCC(=O)O)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C21H34O5S/c1-2-3-4-5-8-11-18(12-9-6-7-10-13-21(22)23)19-14-16-20(17-15-19)27(24,25)26/h14-18H,2-13H2,1H3,(H,22,23)(H,24,25,26)
InChIKey
PLFLJSZNOZLLDW-UHFFFAOYSA-N
Compound name
8-(4-sulfophenyl)pentadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.2127 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.219976 198.0
[M+Na]+ 421.201918 200.0
[M-H]- 397.205424 196.9
[M+NH4]+ 416.246523 207.8
[M+K]+ 437.175858 194.9
[M+H-H2O]+ 381.209960 190.5
[M+HCOO]- 443.210901 208.3
[M+CH3COO]- 457.226551 216.7
[M+Na-2H]- 419.187366 194.6
[M]+ 398.21215142 204.2
[M]- 398.21324858 204.2
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.