CID 210057

Brn 0896431

Structural Information

Molecular Formula
C19H23N3S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)N
InChI
InChI=1S/C19H23N3S/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/h2-7,13,17H,8-12,20H2,1H3
InChIKey
BDYOQSOISKPLPH-UHFFFAOYSA-N
Compound name
5-(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]+ 326.168526 177.4
[M+Na]+ 348.150468 182.7
[M-H]- 324.153974 182.7
[M+NH4]+ 343.195073 190.1
[M+K]+ 364.124408 180.4
[M+H-H2O]+ 308.158510 169.0
[M+HCOO]- 370.159451 186.7
[M+CH3COO]- 384.175101 185.7
[M+Na-2H]- 346.135916 178.9
[M]+ 325.16070142 170.6
[M]- 325.16179858 170.6
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.