CID 13353976

Piperazine, 1-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-4-(2-methoxyethyl)-, ethanedioate (1:1)

Structural Information

Molecular Formula
C21H26N2OS
SMILES
COCCN1CCN(CC1)C2C3=CC=CC=C3CSC4=CC=CC=C24
InChI
InChI=1S/C21H26N2OS/c1-24-15-14-22-10-12-23(13-11-22)21-18-7-3-2-6-17(18)16-25-20-9-5-4-8-19(20)21/h2-9,21H,10-16H2,1H3
InChIKey
NJMJOYTZYSTFTB-UHFFFAOYSA-N
Compound name
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-methoxyethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.17657 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.18385 184.9
[M+Na]+ 377.16579 197.0
[M+NH4]+ 372.21039 193.7
[M+K]+ 393.13973 187.1
[M-H]- 353.16929 189.7
[M+Na-2H]- 375.15124 190.8
[M]+ 354.17602 188.7
[M]- 354.17712 188.7
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.