CID 139595315

C13-spc

Structural Information

Molecular Formula
C19H30O5S
SMILES
CCCCCCCC(CCCCC(=O)O)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C19H30O5S/c1-2-3-4-5-6-9-16(10-7-8-11-19(20)21)17-12-14-18(15-13-17)25(22,23)24/h12-16H,2-11H2,1H3,(H,20,21)(H,22,23,24)
InChIKey
HUKHLEYBPZBAKT-UHFFFAOYSA-N
Compound name
6-(4-sulfophenyl)tridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.1814 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.18868 189.4
[M+Na]+ 393.17062 192.3
[M-H]- 369.17412 188.7
[M+NH4]+ 388.21522 200.4
[M+K]+ 409.14456 187.6
[M+H-H2O]+ 353.17866 182.3
[M+HCOO]- 415.17960 200.3
[M+CH3COO]- 429.19525 210.9
[M+Na-2H]- 391.15607 187.0
[M]+ 370.18085 194.9
[M]- 370.18195 194.9
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.