CID 24710889

4-[2-chloro-4-(chlorosulfonyl)phenoxy]butanoic acid

Structural Information

Molecular Formula
C10H10Cl2O5S
SMILES
C1=CC(=C(C=C1S(=O)(=O)Cl)Cl)OCCCC(=O)O
InChI
InChI=1S/C10H10Cl2O5S/c11-8-6-7(18(12,15)16)3-4-9(8)17-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)
InChIKey
UKSQVSZVYCKHGL-UHFFFAOYSA-N
Compound name
4-(2-chloro-4-chlorosulfonylphenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.9626 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.969876 157.4
[M+Na]+ 334.951818 166.8
[M-H]- 310.955324 160.2
[M+NH4]+ 329.996423 173.4
[M+K]+ 350.925758 161.6
[M+H-H2O]+ 294.959860 154.2
[M+HCOO]- 356.960801 164.6
[M+CH3COO]- 370.976451 195.2
[M+Na-2H]- 332.937266 159.5
[M]+ 311.96205142 165.6
[M]- 311.96314858 165.6
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.