CID 3078612

121943-03-1

Structural Information

Molecular Formula
C28H29ClN4OS
SMILES
C1CN(CCN1CCCN2C3=CC=CC=C3NC2=O)C4CC5=C(C=CC(=C5)Cl)SC6=CC=CC=C46
InChI
InChI=1S/C28H29ClN4OS/c29-21-10-11-26-20(18-21)19-25(22-6-1-4-9-27(22)35-26)32-16-14-31(15-17-32)12-5-13-33-24-8-3-2-7-23(24)30-28(33)34/h1-4,6-11,18,25H,5,12-17,19H2,(H,30,34)
InChIKey
UOOLZYMQVMDLKC-UHFFFAOYSA-N
Compound name
3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.17505 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.18233 223.1
[M+Na]+ 527.16427 238.1
[M+NH4]+ 522.20887 230.7
[M+K]+ 543.13821 227.9
[M-H]- 503.16777 228.7
[M+Na-2H]- 525.14972 228.6
[M]+ 504.17450 227.8
[M]- 504.17560 227.8
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.