CID 16776877

5-(acetamidomethyl)-2-methoxybenzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₄S

SMILES

CC(=O)NCC1=CC(=C(C=C1)OC)S(=O)(=O)Cl

InChI

InChI=1S/C10H12ClNO4S/c1-7(13)12-6-8-3-4-9(16-2)10(5-8)17(11,14)15/h3-5H,6H2,1-2H3,(H,12,13)

InChIKey

GEQTWTGHANYCRD-UHFFFAOYSA-N

Compound name

5-(acetamidomethyl)-2-methoxybenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.01755 Da
Monoisotopic Mass: 1.0
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]+	278.024826	155.4
[M+Na]+	300.006768	164.4
[M-H]-	276.010274	159.8
[M+NH4]+	295.051373	172.8
[M+K]+	315.980708	160.5
[M+H-H2O]+	260.014810	150.5
[M+HCOO]-	322.015751	169.6
[M+CH3COO]-	336.031401	195.3
[M+Na-2H]-	297.992216	158.5
[M]+	277.01700142	162.2
[M]-	277.01809858	162.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.