CID 3043746

1-(8-chloro-10,11-dihydro-3-methoxydibenzo(b,f)thiepin-10-yl)-4-methylpiperazine dimaleate

Structural Information

Molecular Formula
C20H23ClN2OS
SMILES
CN1CCN(CC1)C2CC3=C(C=C(C=C3)OC)SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C20H23ClN2OS/c1-22-7-9-23(10-8-22)18-11-14-3-5-16(24-2)13-20(14)25-19-6-4-15(21)12-17(18)19/h3-6,12-13,18H,7-11H2,1-2H3
InChIKey
AOLYSUCLUOQZJA-UHFFFAOYSA-N
Compound name
1-(3-chloro-9-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.12195 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.12923 186.7
[M+Na]+ 397.11117 194.1
[M-H]- 373.11467 192.3
[M+NH4]+ 392.15577 199.2
[M+K]+ 413.08511 191.6
[M+H-H2O]+ 357.11921 178.3
[M+HCOO]- 419.12015 191.3
[M+CH3COO]- 433.13580 195.1
[M+Na-2H]- 395.09662 186.9
[M]+ 374.12140 185.2
[M]- 374.12250 185.2
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.