CID 14947136

Benzyl n-(chlorosulfonyl)carbamate

Structural Information

Molecular Formula
C8H8ClNO4S
SMILES
C1=CC=C(C=C1)COC(=O)NS(=O)(=O)Cl
InChI
InChI=1S/C8H8ClNO4S/c9-15(12,13)10-8(11)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKey
BCSYQDOKTDVISP-UHFFFAOYSA-N
Compound name
benzyl N-chlorosulfonylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

162
Patents

248.98625 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.993526 147.8
[M+Na]+ 271.975468 156.1
[M-H]- 247.978974 151.9
[M+NH4]+ 267.020073 165.9
[M+K]+ 287.949408 152.6
[M+H-H2O]+ 231.983510 142.9
[M+HCOO]- 293.984451 162.8
[M+CH3COO]- 308.000101 186.3
[M+Na-2H]- 269.960916 153.1
[M]+ 248.98570142 153.0
[M]- 248.98679858 153.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe