CID 3042429

59698-61-2

Structural Information

Molecular Formula
C27H29ClN2OS
SMILES
COC1=CC=C(C=C1)CCN2CCN(CC2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C27H29ClN2OS/c1-31-23-9-6-20(7-10-23)12-13-29-14-16-30(17-15-29)25-18-21-4-2-3-5-26(21)32-27-11-8-22(28)19-24(25)27/h2-11,19,25H,12-18H2,1H3
InChIKey
OVRPILJKBOPKCC-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.1689 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.17618 213.6
[M+Na]+ 487.15812 219.5
[M-H]- 463.16162 221.1
[M+NH4]+ 482.20272 221.9
[M+K]+ 503.13206 215.3
[M+H-H2O]+ 447.16616 203.2
[M+HCOO]- 509.16710 217.2
[M+CH3COO]- 523.18275 219.8
[M+Na-2H]- 485.14357 212.5
[M]+ 464.16835 211.7
[M]- 464.16945 211.7
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.