CID 40107

6-(4-methylpiperazino)-8-isopropylbenzo(b)pyrido(3,2-f)thiepin maleate hemihydrate

Structural Information

Molecular Formula
C21H25N3S
SMILES
CC(C)C1=CC2=C(C=C1)SC3=C(C=CC=N3)C=C2N4CCN(CC4)C
InChI
InChI=1S/C21H25N3S/c1-15(2)16-6-7-20-18(13-16)19(24-11-9-23(3)10-12-24)14-17-5-4-8-22-21(17)25-20/h4-8,13-15H,9-12H2,1-3H3
InChIKey
XCPDJBQBNZEIHG-UHFFFAOYSA-N
Compound name
6-(4-methylpiperazin-1-yl)-8-propan-2-yl-[1]benzothiepino[2,3-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.1769 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.18418 185.0
[M+Na]+ 374.16612 198.1
[M+NH4]+ 369.21072 193.4
[M+K]+ 390.14006 188.7
[M-H]- 350.16962 189.5
[M+Na-2H]- 372.15157 191.1
[M]+ 351.17635 188.9
[M]- 351.17745 188.9
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.