CID 3061509

2,4,8-trichloro-10-(4-methylpiperazino)-1o,11-dihydrodibenzo(b,f)thiepin bis(hydrogen maleate)

Structural Information

Molecular Formula
C19H19Cl3N2S
SMILES
CN1CCN(CC1)C2CC3=C(C(=CC(=C3)Cl)Cl)SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C19H19Cl3N2S/c1-23-4-6-24(7-5-23)17-9-12-8-14(21)11-16(22)19(12)25-18-3-2-13(20)10-15(17)18/h2-3,8,10-11,17H,4-7,9H2,1H3
InChIKey
AHKBEFWYNKZYED-UHFFFAOYSA-N
Compound name
1-methyl-4-(1,3,8-trichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.03345 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.04073 188.1
[M+Na]+ 435.02267 198.3
[M-H]- 411.02617 191.9
[M+NH4]+ 430.06727 200.3
[M+K]+ 450.99661 194.8
[M+H-H2O]+ 395.03071 179.8
[M+HCOO]- 457.03165 183.6
[M+CH3COO]- 471.04730 195.9
[M+Na-2H]- 433.00812 186.8
[M]+ 412.03290 186.7
[M]- 412.03400 186.7
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.