CID 3015782

35450-53-4

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₃S

SMILES

CC(=O)NCCC1=CC=C(C=C1)S(=O)(=O)Cl

InChI

InChI=1S/C10H12ClNO3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)

InChIKey

VSHNWNOZERVVNK-UHFFFAOYSA-N

Compound name

4-(2-acetamidoethyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 74
Patents: 261.02264 Da
Monoisotopic Mass: 1.5
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]+	262.029916	153.2
[M+Na]+	284.011858	161.6
[M-H]-	260.015364	157.3
[M+NH4]+	279.056463	171.1
[M+K]+	299.985798	157.1
[M+H-H2O]+	244.019900	148.3
[M+HCOO]-	306.020841	167.3
[M+CH3COO]-	320.036491	192.0
[M+Na-2H]-	281.997306	156.7
[M]+	261.02209142	158.2
[M]-	261.02318858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe