CID 43125324

856353-62-3

Structural Information

Molecular Formula

C₁₂H₁₆ClNO₃S

SMILES

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

InChI

InChI=1S/C12H16ClNO3S/c1-2-3-4-5-12(15)14-10-6-8-11(9-7-10)18(13,16)17/h6-9H,2-5H2,1H3,(H,14,15)

InChIKey

KGACMAKDJBWAMY-UHFFFAOYSA-N

Compound name

4-(hexanoylamino)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 289.05396 Da
Monoisotopic Mass: 3.3
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]+	290.06124	162.2
[M+Na]+	312.04318	169.7
[M-H]-	288.04668	165.9
[M+NH4]+	307.08778	179.0
[M+K]+	328.01712	164.7
[M+H-H2O]+	272.05122	156.9
[M+HCOO]-	334.05216	175.6
[M+CH3COO]-	348.06781	198.0
[M+Na-2H]-	310.02863	164.7
[M]+	289.05341	167.9
[M]-	289.05451	167.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe