CID 215048

8-chloro-10-(4-(3-aminopropyl)piperazino)-10,11-dihydrodibenzo(b,f)thiepin dimaleate

Structural Information

Molecular Formula
C21H26ClN3S
SMILES
C1CN(CCN1CCCN)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C21H26ClN3S/c22-17-6-7-21-18(15-17)19(14-16-4-1-2-5-20(16)26-21)25-12-10-24(11-13-25)9-3-8-23/h1-2,4-7,15,19H,3,8-14,23H2
InChIKey
MRDIDPQVNCBEEV-UHFFFAOYSA-N
Compound name
3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.1536 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.16088 190.9
[M+Na]+ 410.14282 196.6
[M-H]- 386.14632 195.3
[M+NH4]+ 405.18742 202.2
[M+K]+ 426.11676 192.9
[M+H-H2O]+ 370.15086 181.9
[M+HCOO]- 432.15180 195.4
[M+CH3COO]- 446.16745 198.0
[M+Na-2H]- 408.12827 191.1
[M]+ 387.15305 186.6
[M]- 387.15415 186.6
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.