CID 15377813

Benzyl 4-(chlorosulfonyl)butanoate

Structural Information

Molecular Formula
C11H13ClO4S
SMILES
C1=CC=C(C=C1)COC(=O)CCCS(=O)(=O)Cl
InChI
InChI=1S/C11H13ClO4S/c12-17(14,15)8-4-7-11(13)16-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKey
SSLJUNAOVTYHOC-UHFFFAOYSA-N
Compound name
benzyl 4-chlorosulfonylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

276.0223 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.029576 156.8
[M+Na]+ 299.011518 164.8
[M-H]- 275.015024 160.6
[M+NH4]+ 294.056123 174.2
[M+K]+ 314.985458 160.7
[M+H-H2O]+ 259.019560 151.8
[M+HCOO]- 321.020501 169.9
[M+CH3COO]- 335.036151 191.0
[M+Na-2H]- 296.996966 160.2
[M]+ 276.02175142 164.0
[M]- 276.02284858 164.0
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