CID 3058259

Piperazine, 1-(3-chloro-6,7-dihydro-5h-dibenzo(b,g)thiocin-5-yl)-4-methyl-, (z)-2-butenedioate, hydrate (2:4:1)

Structural Information

Molecular Formula

C₂₀H₂₃ClN₂S

SMILES

CN1CCN(CC1)C2CCC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C20H23ClN2S/c1-22-10-12-23(13-11-22)18-8-6-15-4-2-3-5-19(15)24-20-9-7-16(21)14-17(18)20/h2-5,7,9,14,18H,6,8,10-13H2,1H3

InChIKey

JUJIBUHWRMASKX-UHFFFAOYSA-N

Compound name

1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 358.12704 Da
Monoisotopic Mass: 4.7
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]+	359.134316	174.4
[M+Na]+	381.116258	179.2
[M-H]-	357.119764	176.4
[M+NH4]+	376.160863	180.5
[M+K]+	397.090198	176.5
[M+H-H2O]+	341.124300	169.2
[M+HCOO]-	403.125241	175.9
[M+CH3COO]-	417.140891	177.2
[M+Na-2H]-	379.101706	172.1
[M]+	358.12649142	173.4
[M]-	358.12758858	173.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.