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]+ 312.96988 157.4
[M+Na]+ 334.95182 166.8
[M-H]- 310.95532 160.2
[M+NH4]+ 329.99642 173.4
[M+K]+ 350.92576 161.6
[M+H-H2O]+ 294.95986 154.2
[M+HCOO]- 356.96080 164.6
[M+CH3COO]- 370.97645 195.2
[M+Na-2H]- 332.93727 159.5
[M]+ 311.96205 165.6
[M]- 311.96315 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.