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 193.5
[M+Na]+ 420.17162 195.6
[M-H]- 396.17512 197.0
[M+NH4]+ 415.21622 202.3
[M+K]+ 436.14556 193.9
[M+H-H2O]+ 380.17966 184.6
[M+HCOO]- 442.18060 200.5
[M+CH3COO]- 456.19625 199.3
[M+Na-2H]- 418.15707 194.5
[M]+ 397.18185 187.8
[M]- 397.18295 187.8
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.