CID 16095019

927869-56-5

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₃S

SMILES

C1CC2=C(C=CC(=C2)S(=O)(=O)Cl)NC(=O)C1

InChI

InChI=1S/C10H10ClNO3S/c11-16(14,15)8-4-5-9-7(6-8)2-1-3-10(13)12-9/h4-6H,1-3H2,(H,12,13)

InChIKey

QCHLNSXHASMIBN-UHFFFAOYSA-N

Compound name

2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 259.007 Da
Monoisotopic Mass: 1.4
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]+	260.014276	150.0
[M+Na]+	281.996218	157.9
[M-H]-	257.999724	153.0
[M+NH4]+	277.040823	166.2
[M+K]+	297.970158	157.6
[M+H-H2O]+	242.004260	145.3
[M+HCOO]-	304.005201	158.4
[M+CH3COO]-	318.020851	188.0
[M+Na-2H]-	279.981666	154.2
[M]+	259.00645142	148.2
[M]-	259.00754858	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe