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]+ 259.063456 154.2
[M+Na]+ 281.045398 160.7
[M-H]- 257.048904 155.1
[M+NH4]+ 276.090003 169.8
[M+K]+ 297.019338 157.7
[M+H-H2O]+ 241.053440 148.6
[M+HCOO]- 303.054381 167.7
[M+CH3COO]- 317.070031 187.1
[M+Na-2H]- 279.030846 155.5
[M]+ 258.05563142 156.9
[M]- 258.05672858 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.