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 184.9
[M+Na]+ 374.16612 190.9
[M-H]- 350.16962 189.4
[M+NH4]+ 369.21072 195.8
[M+K]+ 390.14006 188.4
[M+H-H2O]+ 334.17416 175.3
[M+HCOO]- 396.17510 192.3
[M+CH3COO]- 410.19075 192.7
[M+Na-2H]- 372.15157 185.4
[M]+ 351.17635 181.3
[M]- 351.17745 181.3
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.