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]+ 213.102236 152.3
[M+Na]+ 235.084178 163.5
[M-H]- 211.087684 153.9
[M+NH4]+ 230.128783 169.9
[M+K]+ 251.058118 157.6
[M+H-H2O]+ 195.092220 139.3
[M+HCOO]- 257.093161 169.6
[M+CH3COO]- 271.108811 198.5
[M+Na-2H]- 233.069626 154.9
[M]+ 212.09441142 148.0
[M]- 212.09550858 148.0
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.