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 177.0
[M+Na]+ 346.13485 183.2
[M-H]- 322.13835 182.6
[M+NH4]+ 341.17945 189.9
[M+K]+ 362.10879 180.8
[M+H-H2O]+ 306.14289 168.7
[M+HCOO]- 368.14383 187.6
[M+CH3COO]- 382.15948 185.7
[M+Na-2H]- 344.12030 179.3
[M]+ 323.14508 171.5
[M]- 323.14618 171.5
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.