CID 3066926

Piperazine, 1-(3,7-dimethoxydibenzo(b,f)thiepin-10-yl)-4-methyl-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula

C₂₁H₂₄N₂O₂S

SMILES

CN1CCN(CC1)C2=CC3=C(C=C(C=C3)OC)SC4=C2C=CC(=C4)OC

InChI

InChI=1S/C21H24N2O2S/c1-22-8-10-23(11-9-22)19-12-15-4-5-16(24-2)13-20(15)26-21-14-17(25-3)6-7-18(19)21/h4-7,12-14H,8-11H2,1-3H3

InChIKey

JVFJSKUUIOFKMK-UHFFFAOYSA-N

Compound name

1-(2,9-dimethoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 368.15585 Da
Monoisotopic Mass: 4.1
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]+	369.163126	188.5
[M+Na]+	391.145068	194.9
[M-H]-	367.148574	194.7
[M+NH4]+	386.189673	200.2
[M+K]+	407.119008	193.8
[M+H-H2O]+	351.153110	180.0
[M+HCOO]-	413.154051	198.4
[M+CH3COO]-	427.169701	197.0
[M+Na-2H]-	389.130516	189.6
[M]+	368.15530142	188.0
[M]-	368.15639858	188.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.