CID 79547784

289491-70-9

Structural Information

Molecular Formula
C9H9ClO4S
SMILES
COC(=O)CC1=CC=CC=C1S(=O)(=O)Cl
InChI
InChI=1S/C9H9ClO4S/c1-14-9(11)6-7-4-2-3-5-8(7)15(10,12)13/h2-5H,6H2,1H3
InChIKey
XYRJVNXXXQQFSB-UHFFFAOYSA-N
Compound name
methyl 2-(2-chlorosulfonylphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.99101 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.99829 146.7
[M+Na]+ 270.98023 156.4
[M-H]- 246.98373 151.3
[M+NH4]+ 266.02483 165.6
[M+K]+ 286.95417 152.9
[M+H-H2O]+ 230.98827 142.4
[M+HCOO]- 292.98921 160.5
[M+CH3COO]- 307.00486 186.2
[M+Na-2H]- 268.96568 150.6
[M]+ 247.99046 153.6
[M]- 247.99156 153.6
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.