CID 28506

Brn 0397205

Structural Information

Molecular Formula
C13H12N2O
SMILES
CC(C)C(=O)C1=CNC2=C1C=C(C=C2)C#N
InChI
InChI=1S/C13H12N2O/c1-8(2)13(16)11-7-15-12-4-3-9(6-14)5-10(11)12/h3-5,7-8,15H,1-2H3
InChIKey
SQGKUEKDQMXGAI-UHFFFAOYSA-N
Compound name
3-(2-methylpropanoyl)-1H-indole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.09496 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.10224 148.5
[M+Na]+ 235.08418 160.5
[M+NH4]+ 230.12878 152.9
[M+K]+ 251.05812 152.9
[M-H]- 211.08768 142.2
[M+Na-2H]- 233.06963 151.1
[M]+ 212.09441 147.5
[M]- 212.09551 147.5
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.