CID 215035

1-piperazinepropanamide, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula

C₂₁H₂₄ClN₃OS

SMILES

C1CN(CCN1CCC(=O)N)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C21H24ClN3OS/c22-16-5-6-20-17(14-16)18(13-15-3-1-2-4-19(15)27-20)25-11-9-24(10-12-25)8-7-21(23)26/h1-6,14,18H,7-13H2,(H2,23,26)

InChIKey

OGAAPGIBCNGJKO-UHFFFAOYSA-N

Compound name

3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 401.13287 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]+	402.140146	192.6
[M+Na]+	424.122088	198.0
[M-H]-	400.125594	197.2
[M+NH4]+	419.166693	203.1
[M+K]+	440.096028	195.2
[M+H-H2O]+	384.130130	183.9
[M+HCOO]-	446.131071	196.5
[M+CH3COO]-	460.146721	199.6
[M+Na-2H]-	422.107536	192.3
[M]+	401.13232142	188.6
[M]-	401.13341858	188.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.