CID 11736266

123018-28-0

Structural Information

Molecular Formula

C₁₁H₁₅NO₂S

SMILES

CS(=O)(=O)C1=CC2=C(CCNCC2)C=C1

InChI

InChI=1S/C11H15NO2S/c1-15(13,14)11-3-2-9-4-6-12-7-5-10(9)8-11/h2-3,8,12H,4-7H2,1H3

InChIKey

LSIWGVDWJZZPPD-UHFFFAOYSA-N

Compound name

7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 225.08235 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]+	226.089626	146.9
[M+Na]+	248.071568	152.1
[M-H]-	224.075074	149.5
[M+NH4]+	243.116173	163.3
[M+K]+	264.045508	152.8
[M+H-H2O]+	208.079610	141.7
[M+HCOO]-	270.080551	158.7
[M+CH3COO]-	284.096201	184.9
[M+Na-2H]-	246.057016	151.2
[M]+	225.08180142	142.5
[M]-	225.08289858	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe