CID 28156

11-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin-10-ol maleate

Structural Information

Molecular Formula
C19H22N2OS
SMILES
CN1CCN(CC1)C2(CC3=CC=CC=C3SC4=CC=CC=C42)O
InChI
InChI=1S/C19H22N2OS/c1-20-10-12-21(13-11-20)19(22)14-15-6-2-4-8-17(15)23-18-9-5-3-7-16(18)19/h2-9,22H,10-14H2,1H3
InChIKey
IUSAASOOHLFPGI-UHFFFAOYSA-N
Compound name
5-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1453 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15258 178.1
[M+Na]+ 349.13452 183.6
[M-H]- 325.13802 182.4
[M+NH4]+ 344.17912 192.1
[M+K]+ 365.10846 181.0
[M+H-H2O]+ 309.14256 169.7
[M+HCOO]- 371.14350 185.8
[M+CH3COO]- 385.15915 186.2
[M+Na-2H]- 347.11997 181.0
[M]+ 326.14475 172.2
[M]- 326.14585 172.2
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.