CID 9588678

Brn 4599034

Structural Information

Molecular Formula
C25H23Cl2N3S
SMILES
C1CN(CCN1C2CC3=C(C=CC(=C3)Cl)SC4=C2C=C(C=C4)Cl)/N=C/C5=CC=CC=C5
InChI
InChI=1S/C25H23Cl2N3S/c26-20-6-8-24-19(14-20)15-23(22-16-21(27)7-9-25(22)31-24)29-10-12-30(13-11-29)28-17-18-4-2-1-3-5-18/h1-9,14,16-17,23H,10-13,15H2/b28-17+
InChIKey
VCNYJPFXUXOADB-OGLMXYFKSA-N
Compound name
(E)-N-[4-(3,8-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-1-phenylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.09897 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.10625 210.9
[M+Na]+ 490.08819 218.9
[M-H]- 466.09169 218.9
[M+NH4]+ 485.13279 220.2
[M+K]+ 506.06213 214.2
[M+H-H2O]+ 450.09623 200.1
[M+HCOO]- 512.09717 212.9
[M+CH3COO]- 526.11282 217.6
[M+Na-2H]- 488.07364 211.1
[M]+ 467.09842 209.0
[M]- 467.09952 209.0
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.