CID 3053264

Crl 40052

Structural Information

Molecular Formula

C₁₄H₂₁NOS

SMILES

C1CCCN(CC1)CCS(=O)C2=CC=CC=C2

InChI

InChI=1S/C14H21NOS/c16-17(14-8-4-3-5-9-14)13-12-15-10-6-1-2-7-11-15/h3-5,8-9H,1-2,6-7,10-13H2

InChIKey

PYFORLABUVESHK-UHFFFAOYSA-N

Compound name

1-[2-(benzenesulfinyl)ethyl]azepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 251.13438 Da
Monoisotopic Mass: 2.2
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]+	252.141656	156.5
[M+Na]+	274.123598	158.2
[M-H]-	250.127104	161.2
[M+NH4]+	269.168203	170.8
[M+K]+	290.097538	159.2
[M+H-H2O]+	234.131640	149.0
[M+HCOO]-	296.132581	169.0
[M+CH3COO]-	310.148231	192.8
[M+Na-2H]-	272.109046	156.7
[M]+	251.13383142	150.9
[M]-	251.13492858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe