CID 100942782

10-(4-sulfophenyl)decanoic acid

Structural Information

Molecular Formula
C16H24O5S
SMILES
C1=CC(=CC=C1CCCCCCCCCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21)
InChIKey
VCKAUONIDRWIGP-UHFFFAOYSA-N
Compound name
10-(4-sulfophenyl)decanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

328.13443 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.141706 176.6
[M+Na]+ 351.123648 181.1
[M-H]- 327.127154 176.4
[M+NH4]+ 346.168253 189.4
[M+K]+ 367.097588 176.5
[M+H-H2O]+ 311.131690 169.9
[M+HCOO]- 373.132631 189.5
[M+CH3COO]- 387.148281 201.1
[M+Na-2H]- 349.109096 176.6
[M]+ 328.13388142 181.6
[M]- 328.13497858 181.6
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