CID 5274530

1-[4-(5-acetyl-2-thienyl)phenyl]-5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indole-3-carbonitrile

Structural Information

Molecular Formula
C25H19N3O2S
SMILES
CC(=O)C1=CC=C(S1)C2=CC=C(C=C2)N3C4C(C=C(C3=O)C#N)N(C5=CC=CC=C45)C
InChI
InChI=1S/C25H19N3O2S/c1-15(29)22-11-12-23(31-22)16-7-9-18(10-8-16)28-24-19-5-3-4-6-20(19)27(2)21(24)13-17(14-26)25(28)30/h3-13,21,24H,1-2H3
InChIKey
JFOCQRPPQWINQT-UHFFFAOYSA-N
Compound name
1-[4-(5-acetylthiophen-2-yl)phenyl]-5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.1198 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.12708 212.3
[M+Na]+ 448.10902 225.2
[M-H]- 424.11252 219.8
[M+NH4]+ 443.15362 224.3
[M+K]+ 464.08296 214.2
[M+H-H2O]+ 408.11706 197.9
[M+HCOO]- 470.11800 221.5
[M+CH3COO]- 484.13365 219.9
[M+Na-2H]- 446.09447 206.3
[M]+ 425.11925 210.4
[M]- 425.12035 210.4
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.