CID 28508

5-cyano-3-(phenylacetyl) indole

Structural Information

Molecular Formula
C17H12N2O
SMILES
C1=CC=C(C=C1)CC(=O)C2=CNC3=C2C=C(C=C3)C#N
InChI
InChI=1S/C17H12N2O/c18-10-13-6-7-16-14(8-13)15(11-19-16)17(20)9-12-4-2-1-3-5-12/h1-8,11,19H,9H2
InChIKey
CQBGCMKFYSUZPJ-UHFFFAOYSA-N
Compound name
3-(2-phenylacetyl)-1H-indole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.09497 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.10225 166.5
[M+Na]+ 283.08419 178.0
[M-H]- 259.08769 170.1
[M+NH4]+ 278.12879 181.8
[M+K]+ 299.05813 169.0
[M+H-H2O]+ 243.09223 152.0
[M+HCOO]- 305.09317 184.5
[M+CH3COO]- 319.10882 176.7
[M+Na-2H]- 281.06964 169.9
[M]+ 260.09442 161.5
[M]- 260.09552 161.5
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.