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 152.3
[M+Na]+ 235.08418 163.5
[M-H]- 211.08768 153.9
[M+NH4]+ 230.12878 169.9
[M+K]+ 251.05812 157.6
[M+H-H2O]+ 195.09222 139.3
[M+HCOO]- 257.09316 169.6
[M+CH3COO]- 271.10881 198.5
[M+Na-2H]- 233.06963 154.9
[M]+ 212.09441 148.0
[M]- 212.09551 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.