CID 53439125

Tert-butyl n-[3-(chlorosulfonyl)phenyl]carbamate

Structural Information

Molecular Formula

C₁₁H₁₄ClNO₄S

SMILES

CC(C)(C)OC(=O)NC1=CC(=CC=C1)S(=O)(=O)Cl

InChI

InChI=1S/C11H14ClNO4S/c1-11(2,3)17-10(14)13-8-5-4-6-9(7-8)18(12,15)16/h4-7H,1-3H3,(H,13,14)

InChIKey

GLRCOVCCHBYKRR-UHFFFAOYSA-N

Compound name

tert-butyl N-(3-chlorosulfonylphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 291.0332 Da
Monoisotopic Mass: 2.6
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	160.9
[M+Na]+	314.022418	169.2
[M-H]-	290.025924	165.2
[M+NH4]+	309.067023	177.8
[M+K]+	329.996358	165.6
[M+H-H2O]+	274.030460	156.2
[M+HCOO]-	336.031401	173.4
[M+CH3COO]-	350.047051	196.2
[M+Na-2H]-	312.007866	165.3
[M]+	291.03265142	167.0
[M]-	291.03374858	167.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe