CID 102210351

C6-spc

Structural Information

Molecular Formula
C12H16O5S
SMILES
CCCC(CC(=O)O)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C12H16O5S/c1-2-3-10(8-12(13)14)9-4-6-11(7-5-9)18(15,16)17/h4-7,10H,2-3,8H2,1H3,(H,13,14)(H,15,16,17)
InChIKey
RIRZRXPTDYFPNW-UHFFFAOYSA-N
Compound name
3-(4-sulfophenyl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.07184 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.07912 158.6
[M+Na]+ 295.06106 164.7
[M-H]- 271.06456 159.4
[M+NH4]+ 290.10566 173.7
[M+K]+ 311.03500 161.5
[M+H-H2O]+ 255.06910 152.9
[M+HCOO]- 317.07004 171.9
[M+CH3COO]- 331.08569 190.1
[M+Na-2H]- 293.04651 159.5
[M]+ 272.07129 161.7
[M]- 272.07239 161.7
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.