CID 210888

Dtxsid30944463

Structural Information

Molecular Formula

C₁₇H₁₇ClN₂O₃S

SMILES

C1CN(CCC2=CC=CC=C21)C(=O)NS(=O)(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C17H17ClN2O3S/c18-15-5-7-16(8-6-15)24(22,23)19-17(21)20-11-9-13-3-1-2-4-14(13)10-12-20/h1-8H,9-12H2,(H,19,21)

InChIKey

FSZNYORWSWCYLN-UHFFFAOYSA-N

Compound name

N-(4-chlorophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 364.06485 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]+	365.072126	181.5
[M+Na]+	387.054068	187.6
[M-H]-	363.057574	188.1
[M+NH4]+	382.098673	193.7
[M+K]+	403.028008	187.2
[M+H-H2O]+	347.062110	174.5
[M+HCOO]-	409.063051	190.6
[M+CH3COO]-	423.078701	210.4
[M+Na-2H]-	385.039516	184.8
[M]+	364.06430142	180.3
[M]-	364.06539858	180.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe