CID 113044

63134-08-7

Structural Information

Molecular Formula
C12H16O7S
SMILES
C1=CC(=CC=C1OCCCC(=O)OCCO)S(=O)(=O)O
InChI
InChI=1S/C12H16O7S/c13-7-9-19-12(14)2-1-8-18-10-3-5-11(6-4-10)20(15,16)17/h3-6,13H,1-2,7-9H2,(H,15,16,17)
InChIKey
QNKYTSWDUDIEMV-UHFFFAOYSA-N
Compound name
4-[4-(2-hydroxyethoxy)-4-oxobutoxy]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.06168 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.06896 164.7
[M+Na]+ 327.05090 170.5
[M-H]- 303.05440 165.2
[M+NH4]+ 322.09550 178.2
[M+K]+ 343.02484 168.1
[M+H-H2O]+ 287.05894 158.3
[M+HCOO]- 349.05988 179.4
[M+CH3COO]- 363.07553 193.0
[M+Na-2H]- 325.03635 167.1
[M]+ 304.06113 171.1
[M]- 304.06223 171.1
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.