CID 75524964

Methyl 3-(chlorosulfonyl)-2-phenylpropanoate

Structural Information

Molecular Formula
C10H11ClO4S
SMILES
COC(=O)C(CS(=O)(=O)Cl)C1=CC=CC=C1
InChI
InChI=1S/C10H11ClO4S/c1-15-10(12)9(7-16(11,13)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKey
WWYNHZWNQNGIPF-UHFFFAOYSA-N
Compound name
methyl 3-chlorosulfonyl-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

262.00665 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.013926 151.5
[M+Na]+ 284.995868 159.6
[M-H]- 260.999374 155.6
[M+NH4]+ 280.040473 169.3
[M+K]+ 300.969808 156.3
[M+H-H2O]+ 245.003910 146.8
[M+HCOO]- 307.004851 163.9
[M+CH3COO]- 321.020501 188.8
[M+Na-2H]- 282.981316 154.4
[M]+ 262.00610142 157.8
[M]- 262.00719858 157.8
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

patents stripe