CID 9588677

Brn 4586303

Structural Information

Molecular Formula
C25H24ClN3S
SMILES
C1CN(CCN1C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)/N=C/C5=CC=CC=C5
InChI
InChI=1S/C25H24ClN3S/c26-21-10-11-25-22(17-21)23(16-20-8-4-5-9-24(20)30-25)28-12-14-29(15-13-28)27-18-19-6-2-1-3-7-19/h1-11,17-18,23H,12-16H2/b27-18+
InChIKey
DKCQAMZCNYTQPS-OVVQPSECSA-N
Compound name
(E)-N-[4-(3-chloro-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

433.13794 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.14522 205.8
[M+Na]+ 456.12716 212.1
[M-H]- 432.13066 214.5
[M+NH4]+ 451.17176 215.5
[M+K]+ 472.10110 207.6
[M+H-H2O]+ 416.13520 195.2
[M+HCOO]- 478.13614 212.4
[M+CH3COO]- 492.15179 212.8
[M+Na-2H]- 454.11261 207.2
[M]+ 433.13739 202.2
[M]- 433.13849 202.2
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.