CID 208146

31695-91-7

Structural Information

Molecular Formula
C19H21N3S
SMILES
CN1CCN(CC1)C2=CC3=CC=CC=C3SC4=C2C=C(C=C4)N
InChI
InChI=1S/C19H21N3S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11,20H2,1H3
InChIKey
OTTSHIGPMFCFEB-UHFFFAOYSA-N
Compound name
5-(4-methylpiperazin-1-yl)benzo[b][1]benzothiepin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.14563 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.15291 176.3
[M+Na]+ 346.13485 189.0
[M+NH4]+ 341.17945 185.4
[M+K]+ 362.10879 179.6
[M-H]- 322.13835 182.0
[M+Na-2H]- 344.12030 183.1
[M]+ 323.14508 180.4
[M]- 323.14618 180.4
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.