CID 3078606

121942-97-0

Structural Information

Molecular Formula
C29H32N4OS
SMILES
CC1=CC2=C(C=C1)SCC3=CC=CC=C3C2N4CCN(CC4)CCCN5C6=CC=CC=C6NC5=O
InChI
InChI=1S/C29H32N4OS/c1-21-11-12-27-24(19-21)28(23-8-3-2-7-22(23)20-35-27)32-17-15-31(16-18-32)13-6-14-33-26-10-5-4-9-25(26)30-29(33)34/h2-5,7-12,19,28H,6,13-18,20H2,1H3,(H,30,34)
InChIKey
SBMXQZNPYGSVFF-UHFFFAOYSA-N
Compound name
3-[3-[4-(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.22968 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.23696 222.5
[M+Na]+ 507.21890 236.5
[M+NH4]+ 502.26350 229.7
[M+K]+ 523.19284 226.9
[M-H]- 483.22240 228.0
[M+Na-2H]- 505.20435 227.7
[M]+ 484.22913 226.7
[M]- 484.23023 226.7
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.