CID 215031

1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-cyclohexylpiperazine maleate

Structural Information

Molecular Formula
C24H29ClN2S
SMILES
C1CCC(CC1)N2CCN(CC2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C24H29ClN2S/c25-19-10-11-24-21(17-19)22(16-18-6-4-5-9-23(18)28-24)27-14-12-26(13-15-27)20-7-2-1-3-8-20/h4-6,9-11,17,20,22H,1-3,7-8,12-16H2
InChIKey
GYZAWUAQRJIZSR-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-cyclohexylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.174 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.18128 199.6
[M+Na]+ 435.16322 203.2
[M-H]- 411.16672 205.9
[M+NH4]+ 430.20782 209.4
[M+K]+ 451.13716 198.8
[M+H-H2O]+ 395.17126 189.3
[M+HCOO]- 457.17220 200.0
[M+CH3COO]- 471.18785 205.2
[M+Na-2H]- 433.14867 197.5
[M]+ 412.17345 191.2
[M]- 412.17455 191.2
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

patents stripe