CID 3078610

Vufb-14831

Structural Information

Molecular Formula
C28H30N4OS
SMILES
C1CN(CCN1CCCN2C3=CC=CC=C3NC2=O)C4CC5=CC=CC=C5SC6=CC=CC=C46
InChI
InChI=1S/C28H30N4OS/c33-28-29-23-10-3-4-11-24(23)32(28)15-7-14-30-16-18-31(19-17-30)25-20-21-8-1-5-12-26(21)34-27-13-6-2-9-22(25)27/h1-6,8-13,25H,7,14-20H2,(H,29,33)
InChIKey
NPNSYPGZTITPMN-UHFFFAOYSA-N
Compound name
3-[3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

470.21402 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.22130 217.5
[M+Na]+ 493.20324 224.5
[M-H]- 469.20674 223.6
[M+NH4]+ 488.24784 224.2
[M+K]+ 509.17718 218.1
[M+H-H2O]+ 453.21128 206.4
[M+HCOO]- 515.21222 223.3
[M+CH3COO]- 529.22787 222.9
[M+Na-2H]- 491.18869 216.2
[M]+ 470.21347 213.8
[M]- 470.21457 213.8
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

patents stripe