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]+ 263.01393 151.5
[M+Na]+ 284.99587 159.6
[M-H]- 260.99937 155.6
[M+NH4]+ 280.04047 169.3
[M+K]+ 300.96981 156.3
[M+H-H2O]+ 245.00391 146.8
[M+HCOO]- 307.00485 163.9
[M+CH3COO]- 321.02050 188.8
[M+Na-2H]- 282.98132 154.4
[M]+ 262.00610 157.8
[M]- 262.00720 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