CID 3038760

1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine 4-oxide hcl hydrate (2:4:1)

Structural Information

Molecular Formula

C₁₉H₂₂N₂OS

SMILES

C[N+]1(CCN(CC1)C2CC3=CC=CC=C3SC4=CC=CC=C24)[O-]

InChI

InChI=1S/C19H22N2OS/c1-21(22)12-10-20(11-13-21)17-14-15-6-2-4-8-18(15)23-19-9-5-3-7-16(17)19/h2-9,17H,10-14H2,1H3

InChIKey

JUCNHVYABXPTIZ-UHFFFAOYSA-N

Compound name

4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 326.1453 Da
Monoisotopic Mass: 3.2
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]+	327.152576	177.5
[M+Na]+	349.134518	181.7
[M-H]-	325.138024	181.6
[M+NH4]+	344.179123	190.9
[M+K]+	365.108458	174.5
[M+H-H2O]+	309.142560	172.9
[M+HCOO]-	371.143501	185.2
[M+CH3COO]-	385.159151	199.1
[M+Na-2H]-	347.119966	181.7
[M]+	326.14475142	168.6
[M]-	326.14584858	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.