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]+ 329.141706 176.3
[M+Na]+ 351.123648 180.6
[M-H]- 327.127154 176.2
[M+NH4]+ 346.168253 189.0
[M+K]+ 367.097588 176.6
[M+H-H2O]+ 311.131690 169.8
[M+HCOO]- 373.132631 188.2
[M+CH3COO]- 387.148281 202.0
[M+Na-2H]- 349.109096 175.3
[M]+ 328.13388142 180.8
[M]- 328.13497858 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.