CID 1032757

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

Structural Information

Molecular Formula
C19H18Cl2N2S
SMILES
CN1CCN(CC1)C2=CC3=CC=CC=C3SC4=C2C=CC(=C4Cl)Cl
InChI
InChI=1S/C19H18Cl2N2S/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/h2-7,12H,8-11H2,1H3
InChIKey
QFOUIMGDLRVQOS-UHFFFAOYSA-N
Compound name
1-(1,2-dichlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.05676 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.06404 183.0
[M+Na]+ 399.04598 193.0
[M-H]- 375.04948 188.2
[M+NH4]+ 394.09058 196.2
[M+K]+ 415.01992 189.3
[M+H-H2O]+ 359.05402 174.8
[M+HCOO]- 421.05496 184.5
[M+CH3COO]- 435.07061 191.9
[M+Na-2H]- 397.03143 183.9
[M]+ 376.05621 182.3
[M]- 376.05731 182.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.