CID 139597216

C12-spc

Structural Information

Molecular Formula
C18H28O5S
SMILES
CCCCCCCC(CCCC(=O)O)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C18H28O5S/c1-2-3-4-5-6-8-15(9-7-10-18(19)20)16-11-13-17(14-12-16)24(21,22)23/h11-15H,2-10H2,1H3,(H,19,20)(H,21,22,23)
InChIKey
TVQYAXFZCFPPBL-UHFFFAOYSA-N
Compound name
5-(4-sulfophenyl)dodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.16574 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.17302 185.1
[M+Na]+ 379.15496 188.4
[M-H]- 355.15846 184.6
[M+NH4]+ 374.19956 196.6
[M+K]+ 395.12890 184.0
[M+H-H2O]+ 339.16300 178.2
[M+HCOO]- 401.16394 196.3
[M+CH3COO]- 415.17959 207.9
[M+Na-2H]- 377.14041 183.1
[M]+ 356.16519 190.2
[M]- 356.16629 190.2
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.