CID 204400

Brn 0625704

Structural Information

Molecular Formula
C19H22N2OS
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3S(=O)C4=CC=CC=C24
InChI
InChI=1S/C19H22N2OS/c1-20-10-12-21(13-11-20)17-14-15-6-2-4-8-18(15)23(22)19-9-5-3-7-16(17)19/h2-9,17H,10-14H2,1H3
InChIKey
BHAKJPQDXBSRNS-UHFFFAOYSA-N
Compound name
5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1453 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15258 177.1
[M+Na]+ 349.13452 183.1
[M-H]- 325.13802 182.9
[M+NH4]+ 344.17912 190.1
[M+K]+ 365.10846 181.0
[M+H-H2O]+ 309.14256 168.9
[M+HCOO]- 371.14350 186.3
[M+CH3COO]- 385.15915 185.8
[M+Na-2H]- 347.11997 178.6
[M]+ 326.14475 172.3
[M]- 326.14585 172.3
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.