CID 178345997

2-(3-(chlorosulfonyl)phenoxy)acetic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.97028 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.977556 145.1
[M+Na]+ 272.959498 154.4
[M-H]- 248.963004 148.3
[M+NH4]+ 268.004103 162.8
[M+K]+ 288.933438 150.7
[M+H-H2O]+ 232.967540 141.0
[M+HCOO]- 294.968481 157.9
[M+CH3COO]- 308.984131 183.5
[M+Na-2H]- 270.944946 149.2
[M]+ 249.96973142 151.2
[M]- 249.97082858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.