CID 3038760

1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine 4-oxide hcl hydrate (2:4:1)

Structural Information

Molecular Formula
C19H22N2OS
SMILES
C[N+]1(CCN(CC1)C2CC3=CC=CC=C3SC4=CC=CC=C24)[O-]
InChI
InChI=1S/C19H22N2OS/c1-21(22)12-10-20(11-13-21)17-14-15-6-2-4-8-18(15)23-19-9-5-3-7-16(17)19/h2-9,17H,10-14H2,1H3
InChIKey
JUCNHVYABXPTIZ-UHFFFAOYSA-N
Compound name
4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1453 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15258 177.5
[M+Na]+ 349.13452 181.7
[M-H]- 325.13802 181.6
[M+NH4]+ 344.17912 190.9
[M+K]+ 365.10846 174.5
[M+H-H2O]+ 309.14256 172.9
[M+HCOO]- 371.14350 185.2
[M+CH3COO]- 385.15915 199.1
[M+Na-2H]- 347.11997 181.7
[M]+ 326.14475 168.6
[M]- 326.14585 168.6
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.