CID 3061880

3,4-dichloro-11-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C19H20Cl2N2S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=CC(=C4Cl)Cl
InChI
InChI=1S/C19H20Cl2N2S/c1-22-8-10-23(11-9-22)16-12-13-4-2-3-5-17(13)24-19-14(16)6-7-15(20)18(19)21/h2-7,16H,8-12H2,1H3
InChIKey
NPCOQUVOAPUVAN-UHFFFAOYSA-N
Compound name
1-(1,2-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.07242 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.07970 183.9
[M+Na]+ 401.06164 192.8
[M-H]- 377.06514 188.7
[M+NH4]+ 396.10624 196.9
[M+K]+ 417.03558 189.2
[M+H-H2O]+ 361.06968 175.5
[M+HCOO]- 423.07062 184.0
[M+CH3COO]- 437.08627 192.3
[M+Na-2H]- 399.04709 183.9
[M]+ 378.07187 181.8
[M]- 378.07297 181.8
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.