CID 5272706

4-(3-acetylindolizin-2-yl)benzonitrile

Structural Information

Molecular Formula
C17H12N2O
SMILES
CC(=O)C1=C(C=C2N1C=CC=C2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C17H12N2O/c1-12(20)17-16(10-15-4-2-3-9-19(15)17)14-7-5-13(11-18)6-8-14/h2-10H,1H3
InChIKey
UJEKDLLEHAUFGJ-UHFFFAOYSA-N
Compound name
4-(3-acetylindolizin-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.09497 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.10225 165.4
[M+Na]+ 283.08419 178.0
[M-H]- 259.08769 170.6
[M+NH4]+ 278.12879 181.6
[M+K]+ 299.05813 169.9
[M+H-H2O]+ 243.09223 150.8
[M+HCOO]- 305.09317 184.8
[M+CH3COO]- 319.10882 176.5
[M+Na-2H]- 281.06964 168.6
[M]+ 260.09442 162.4
[M]- 260.09552 162.4
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.