CID 40105

6-(4-methylpiperazino)-8-isopropyl-5,6-dihydrobenzo(b)pyrido(3,2-f)thiepin dimaleate

Structural Information

Molecular Formula
C21H27N3S
SMILES
CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)C)C=CC=N3
InChI
InChI=1S/C21H27N3S/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/h4-8,13,15,19H,9-12,14H2,1-3H3
InChIKey
QPQJZKXMKKTUNP-UHFFFAOYSA-N
Compound name
6-(4-methylpiperazin-1-yl)-8-propan-2-yl-5,6-dihydro-[1]benzothiepino[2,3-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.19257 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.19985 185.4
[M+Na]+ 376.18179 190.4
[M-H]- 352.18529 189.5
[M+NH4]+ 371.22639 196.2
[M+K]+ 392.15573 188.0
[M+H-H2O]+ 336.18983 175.7
[M+HCOO]- 398.19077 191.5
[M+CH3COO]- 412.20642 192.7
[M+Na-2H]- 374.16724 185.0
[M]+ 353.19202 180.5
[M]- 353.19312 180.5
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.