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

14
Patents

276.0223 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.02958 156.8
[M+Na]+ 299.01152 164.8
[M-H]- 275.01502 160.6
[M+NH4]+ 294.05612 174.2
[M+K]+ 314.98546 160.7
[M+H-H2O]+ 259.01956 151.8
[M+HCOO]- 321.02050 169.9
[M+CH3COO]- 335.03615 191.0
[M+Na-2H]- 296.99697 160.2
[M]+ 276.02175 164.0
[M]- 276.02285 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