CID 166000947

En300-39847880

Structural Information

Molecular Formula
C13H18ClNO4S
SMILES
CC(C)(C)OC(=O)NCCC1=CC=CC=C1S(=O)(=O)Cl
InChI
InChI=1S/C13H18ClNO4S/c1-13(2,3)19-12(16)15-9-8-10-6-4-5-7-11(10)20(14,17)18/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKey
TUUONRCFMFTPJW-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-(2-chlorosulfonylphenyl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0645 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.07178 169.9
[M+Na]+ 342.05372 177.3
[M-H]- 318.05722 173.9
[M+NH4]+ 337.09832 185.6
[M+K]+ 358.02766 173.3
[M+H-H2O]+ 302.06176 164.8
[M+HCOO]- 364.06270 181.8
[M+CH3COO]- 378.07835 202.1
[M+Na-2H]- 340.03917 173.3
[M]+ 319.06395 176.7
[M]- 319.06505 176.7
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

No patent data available for this compound.