CID 3038748

1-piperazinepropanol, 4-(8-methoxydibenzo(b,f)thiepin-10-yl)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula

C₂₂H₂₆N₂O₂S

SMILES

COC1=CC2=C(C=C1)SC3=CC=CC=C3C=C2N4CCN(CC4)CCCO

InChI

InChI=1S/C22H26N2O2S/c1-26-18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)27-22)24-12-10-23(11-13-24)9-4-14-25/h2-3,5-8,15-16,25H,4,9-14H2,1H3

InChIKey

HARCLZXQGDYHLZ-UHFFFAOYSA-N

Compound name

3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 382.1715 Da
Monoisotopic Mass: 3.8
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]+	383.178776	191.9
[M+Na]+	405.160718	196.6
[M-H]-	381.164224	196.2
[M+NH4]+	400.205323	202.1
[M+K]+	421.134658	194.5
[M+H-H2O]+	365.168760	183.3
[M+HCOO]-	427.169701	200.1
[M+CH3COO]-	441.185351	199.1
[M+Na-2H]-	403.146166	192.9
[M]+	382.17095142	189.6
[M]-	382.17204858	189.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe