CID 101864425

C5-spc

Structural Information

Molecular Formula
C11H14O5S
SMILES
CCC(CC(=O)O)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C11H14O5S/c1-2-8(7-11(12)13)9-3-5-10(6-4-9)17(14,15)16/h3-6,8H,2,7H2,1H3,(H,12,13)(H,14,15,16)
InChIKey
LCPMSBWWWRJQSM-UHFFFAOYSA-N
Compound name
3-(4-sulfophenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.05618 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.06346 154.2
[M+Na]+ 281.04540 160.7
[M-H]- 257.04890 155.1
[M+NH4]+ 276.09000 169.8
[M+K]+ 297.01934 157.7
[M+H-H2O]+ 241.05344 148.6
[M+HCOO]- 303.05438 167.7
[M+CH3COO]- 317.07003 187.1
[M+Na-2H]- 279.03085 155.5
[M]+ 258.05563 156.9
[M]- 258.05673 156.9
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.