CID 3043266

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

Structural Information

Molecular Formula
C22H26N2OS
SMILES
CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C
InChI
InChI=1S/C22H26N2OS/c1-3-20(25)16-8-9-22-18(14-16)19(24-12-10-23(2)11-13-24)15-17-6-4-5-7-21(17)26-22/h4-9,14,19H,3,10-13,15H2,1-2H3
InChIKey
NVJWMVDBFOFYBR-UHFFFAOYSA-N
Compound name
1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.17657 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.18385 188.1
[M+Na]+ 389.16579 192.4
[M-H]- 365.16929 193.4
[M+NH4]+ 384.21039 199.4
[M+K]+ 405.13973 190.4
[M+H-H2O]+ 349.17383 179.6
[M+HCOO]- 411.17477 195.4
[M+CH3COO]- 425.19042 195.5
[M+Na-2H]- 387.15124 187.4
[M]+ 366.17602 183.7
[M]- 366.17712 183.7
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.