CID 14720606

17641-39-3

Structural Information

Molecular Formula
C8H7ClO5S
SMILES
C1=CC(=CC=C1OCC(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C8H7ClO5S/c9-15(12,13)7-3-1-6(2-4-7)14-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
NSVSCKUCAQQETF-UHFFFAOYSA-N
Compound name
2-(4-chlorosulfonylphenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

40
Patents

249.97028 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.97756 145.1
[M+Na]+ 272.95950 154.4
[M-H]- 248.96300 148.3
[M+NH4]+ 268.00410 162.8
[M+K]+ 288.93344 150.7
[M+H-H2O]+ 232.96754 141.0
[M+HCOO]- 294.96848 157.9
[M+CH3COO]- 308.98413 183.5
[M+Na-2H]- 270.94495 149.2
[M]+ 249.96973 151.2
[M]- 249.97083 151.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe