CID 676519

Methyl n-(benzenesulfonyl)carbamate

Structural Information

Molecular Formula
C8H9NO4S
SMILES
COC(=O)NS(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C8H9NO4S/c1-13-8(10)9-14(11,12)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
InChIKey
QHSZICITQBPJNK-UHFFFAOYSA-N
Compound name
methyl N-(benzenesulfonyl)carbamate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

70
Patents

215.02522 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.032496 142.6
[M+Na]+ 238.014438 150.3
[M-H]- 214.017944 146.6
[M+NH4]+ 233.059043 161.1
[M+K]+ 253.988378 148.5
[M+H-H2O]+ 198.022480 136.6
[M+HCOO]- 260.023421 162.0
[M+CH3COO]- 274.039071 182.4
[M+Na-2H]- 235.999886 148.1
[M]+ 215.02467142 145.8
[M]- 215.02576858 145.8
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