CID 54368537

Benzyl 3-(chlorosulfonyl)propanoate

Structural Information

Molecular Formula
C10H11ClO4S
SMILES
C1=CC=C(C=C1)COC(=O)CCS(=O)(=O)Cl
InChI
InChI=1S/C10H11ClO4S/c11-16(13,14)7-6-10(12)15-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKey
URMXWCKIMOPVAT-UHFFFAOYSA-N
Compound name
benzyl 3-chlorosulfonylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.00665 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.01393 152.3
[M+Na]+ 284.99587 160.7
[M-H]- 260.99937 156.3
[M+NH4]+ 280.04047 170.2
[M+K]+ 300.96981 156.8
[M+H-H2O]+ 245.00391 147.4
[M+HCOO]- 307.00485 165.7
[M+CH3COO]- 321.02050 188.0
[M+Na-2H]- 282.98132 156.2
[M]+ 262.00610 159.1
[M]- 262.00720 159.1
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