CID 43847

61888-73-1

Structural Information

Molecular Formula
C16H15ClO5S
SMILES
COC(=O)CC1=CC(=CC(=C1)OS(=O)(=O)C)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H15ClO5S/c1-21-16(18)9-11-7-13(12-3-5-14(17)6-4-12)10-15(8-11)22-23(2,19)20/h3-8,10H,9H2,1-2H3
InChIKey
OXRBXLIOKMPFCU-UHFFFAOYSA-N
Compound name
methyl 2-[3-(4-chlorophenyl)-5-methylsulfonyloxyphenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.03287 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.04015 175.2
[M+Na]+ 377.02209 184.6
[M-H]- 353.02559 182.8
[M+NH4]+ 372.06669 189.7
[M+K]+ 392.99603 180.1
[M+H-H2O]+ 337.03013 168.8
[M+HCOO]- 399.03107 188.3
[M+CH3COO]- 413.04672 207.4
[M+Na-2H]- 375.00754 177.2
[M]+ 354.03232 184.4
[M]- 354.03342 184.4
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

No patent data available for this compound.