CID 23009712

4-[4-(chlorosulfonyl)phenyl]-4-oxobutanoic acid

Structural Information

Molecular Formula
C10H9ClO5S
SMILES
C1=CC(=CC=C1C(=O)CCC(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C10H9ClO5S/c11-17(15,16)8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey
RFWAEPZTVKZMMI-UHFFFAOYSA-N
Compound name
4-(4-chlorosulfonylphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.98593 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.99321 152.4
[M+Na]+ 298.97515 160.8
[M-H]- 274.97865 155.3
[M+NH4]+ 294.01975 168.9
[M+K]+ 314.94909 156.6
[M+H-H2O]+ 258.98319 148.1
[M+HCOO]- 320.98413 163.7
[M+CH3COO]- 334.99978 189.4
[M+Na-2H]- 296.96060 154.6
[M]+ 275.98538 158.0
[M]- 275.98648 158.0
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.