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]+ 399.21998 198.0
[M+Na]+ 421.20192 200.0
[M-H]- 397.20542 196.9
[M+NH4]+ 416.24652 207.8
[M+K]+ 437.17586 194.9
[M+H-H2O]+ 381.20996 190.5
[M+HCOO]- 443.21090 208.3
[M+CH3COO]- 457.22655 216.7
[M+Na-2H]- 419.18737 194.6
[M]+ 398.21215 204.2
[M]- 398.21325 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.