CID 139595563

C10-spc

Structural Information

Molecular Formula
C16H24O5S
SMILES
CC(CCCCCCCC(=O)O)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C16H24O5S/c1-13(7-5-3-2-4-6-8-16(17)18)14-9-11-15(12-10-14)22(19,20)21/h9-13H,2-8H2,1H3,(H,17,18)(H,19,20,21)
InChIKey
JGRCUWRTODYDCN-UHFFFAOYSA-N
Compound name
9-(4-sulfophenyl)decanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.13443 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14171 176.3
[M+Na]+ 351.12365 180.6
[M-H]- 327.12715 176.2
[M+NH4]+ 346.16825 189.0
[M+K]+ 367.09759 176.6
[M+H-H2O]+ 311.13169 169.8
[M+HCOO]- 373.13263 188.2
[M+CH3COO]- 387.14828 202.0
[M+Na-2H]- 349.10910 175.3
[M]+ 328.13388 180.8
[M]- 328.13498 180.8
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.