CID 84715609

1781036-07-4

Structural Information

Molecular Formula

C₁₁H₁₄ClNO₄S

SMILES

CC(CNC(=O)OCC1=CC=CC=C1)S(=O)(=O)Cl

InChI

InChI=1S/C11H14ClNO4S/c1-9(18(12,15)16)7-13-11(14)17-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)

InChIKey

MCSXDSCDXFTPND-UHFFFAOYSA-N

Compound name

benzyl N-(2-chlorosulfonylpropyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 291.0332 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	292.040476	160.8
[M+Na]+	314.022418	167.5
[M-H]-	290.025924	164.5
[M+NH4]+	309.067023	177.1
[M+K]+	329.996358	163.8
[M+H-H2O]+	274.030460	155.4
[M+HCOO]-	336.031401	173.8
[M+CH3COO]-	350.047051	196.1
[M+Na-2H]-	312.007866	163.7
[M]+	291.03265142	166.5
[M]-	291.03374858	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe