CID 3078625

121984-78-9

Structural Information

Molecular Formula
C29H32N4OS2
SMILES
CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCN5C6=CC=CC=C6NC5=O
InChI
InChI=1S/C29H32N4OS2/c1-35-22-11-12-28-23(20-22)26(19-21-7-2-5-10-27(21)36-28)32-17-15-31(16-18-32)13-6-14-33-25-9-4-3-8-24(25)30-29(33)34/h2-5,7-12,20,26H,6,13-19H2,1H3,(H,30,34)
InChIKey
RBPPCIAYANXQFT-UHFFFAOYSA-N
Compound name
3-[3-[4-(3-methylsulfanyl-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

0
Patents

516.2018 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.20908 223.5
[M+Na]+ 539.19102 237.0
[M+NH4]+ 534.23562 230.9
[M+K]+ 555.16496 225.9
[M-H]- 515.19452 229.0
[M+Na-2H]- 537.17647 228.5
[M]+ 516.20125 228.1
[M]- 516.20235 228.1
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.