CID 42825

Dibenzo(b,f)thiepin-2-amine, 10,11-dihydro-10-(4-methyl-1-piperazinyl)-, trimethanesulfonate

Structural Information

Molecular Formula
C19H23N3S
SMILES
CN1CCN(CC1)C2CC3=C(C=CC(=C3)N)SC4=CC=CC=C24
InChI
InChI=1S/C19H23N3S/c1-21-8-10-22(11-9-21)17-13-14-12-15(20)6-7-18(14)23-19-5-3-2-4-16(17)19/h2-7,12,17H,8-11,13,20H2,1H3
InChIKey
HRXXCLKWJMTGKG-UHFFFAOYSA-N
Compound name
6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.16125 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.16853 177.2
[M+Na]+ 348.15047 188.9
[M+NH4]+ 343.19507 186.2
[M+K]+ 364.12441 179.8
[M-H]- 324.15397 182.6
[M+Na-2H]- 346.13592 183.1
[M]+ 325.16070 181.0
[M]- 325.16180 181.0
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.