CID 3063074

Brn 4615456

Structural Information

Molecular Formula
C30H30N4OS
SMILES
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC4(CC5=CC=CC=C5SC6=CC=CC=C64)C#N
InChI
InChI=1S/C30H30N4OS/c31-21-30(20-22-8-1-5-12-27(22)36-28-13-6-2-9-24(28)30)16-7-17-33-18-14-23(15-19-33)34-26-11-4-3-10-25(26)32-29(34)35/h1-6,8-13,23H,7,14-20H2,(H,32,35)
InChIKey
DPJLAXXPKBQTQE-UHFFFAOYSA-N
Compound name
5-[3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6H-benzo[b][1]benzothiepine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.21402 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.22130 221.2
[M+Na]+ 517.20324 233.8
[M+NH4]+ 512.24784 226.5
[M+K]+ 533.17718 220.1
[M-H]- 493.20674 219.8
[M+Na-2H]- 515.18869 225.1
[M]+ 494.21347 222.6
[M]- 494.21457 222.6
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.