CID 28505

17380-19-7

Structural Information

Molecular Formula
C11H8N2O
SMILES
CC(=O)C1=CNC2=C1C=C(C=C2)C#N
InChI
InChI=1S/C11H8N2O/c1-7(14)10-6-13-11-3-2-8(5-12)4-9(10)11/h2-4,6,13H,1H3
InChIKey
OZQLJNFXIPOLHE-UHFFFAOYSA-N
Compound name
3-acetyl-1H-indole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

184.06366 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.070936 142.9
[M+Na]+ 207.052878 155.2
[M-H]- 183.056384 144.7
[M+NH4]+ 202.097483 161.6
[M+K]+ 223.026818 149.3
[M+H-H2O]+ 167.060920 130.1
[M+HCOO]- 229.061861 161.7
[M+CH3COO]- 243.077511 192.3
[M+Na-2H]- 205.038326 147.6
[M]+ 184.06311142 138.5
[M]- 184.06420858 138.5
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

patents stripe