CID 3088232

1-piperazineacetamide, n-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-4-(2-hydroxyethyl)-, (z)-2-butenedioate (1:2) (salt)

Structural Information

Molecular Formula
C22H27N3O2S
SMILES
C1CN(CCN1CCO)CC(=O)NC2C3=CC=CC=C3CSC4=CC=CC=C24
InChI
InChI=1S/C22H27N3O2S/c26-14-13-24-9-11-25(12-10-24)15-21(27)23-22-18-6-2-1-5-17(18)16-28-20-8-4-3-7-19(20)22/h1-8,22,26H,9-16H2,(H,23,27)
InChIKey
BVNGMAWKOXLKOM-UHFFFAOYSA-N
Compound name
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.1824 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.18968 193.7
[M+Na]+ 420.17162 203.0
[M+NH4]+ 415.21622 200.5
[M+K]+ 436.14556 194.9
[M-H]- 396.17512 197.3
[M+Na-2H]- 418.15707 198.0
[M]+ 397.18185 196.3
[M]- 397.18295 196.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.