CID 3042431

59698-65-6

Structural Information

Molecular Formula
C26H27ClN2S
SMILES
C1CN(CCN1CCC2=CC=CC=C2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C26H27ClN2S/c27-22-10-11-26-23(19-22)24(18-21-8-4-5-9-25(21)30-26)29-16-14-28(15-17-29)13-12-20-6-2-1-3-7-20/h1-11,19,24H,12-18H2
InChIKey
ZJJCONFNVIGEHV-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenylethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.15836 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.16564 206.0
[M+Na]+ 457.14758 211.9
[M-H]- 433.15108 213.3
[M+NH4]+ 452.19218 215.3
[M+K]+ 473.12152 206.8
[M+H-H2O]+ 417.15562 195.8
[M+HCOO]- 479.15656 209.8
[M+CH3COO]- 493.17221 212.4
[M+Na-2H]- 455.13303 205.8
[M]+ 434.15781 202.1
[M]- 434.15891 202.1
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.