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]+ 326.16853 177.4
[M+Na]+ 348.15047 182.7
[M-H]- 324.15397 182.7
[M+NH4]+ 343.19507 190.1
[M+K]+ 364.12441 180.4
[M+H-H2O]+ 308.15851 169.0
[M+HCOO]- 370.15945 186.7
[M+CH3COO]- 384.17510 185.7
[M+Na-2H]- 346.13592 178.9
[M]+ 325.16070 170.6
[M]- 325.16180 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.