CID 2453568

3-(cyanoacetyl)indole

Structural Information

Molecular Formula
C11H8N2O
SMILES
C1=CC=C2C(=C1)C(=CN2)C(=O)CC#N
InChI
InChI=1S/C11H8N2O/c12-6-5-11(14)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,13H,5H2
InChIKey
KSKBLDDGNWKWKN-UHFFFAOYSA-N
Compound name
3-(1H-indol-3-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

204
Patents

184.06366 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.07094 143.1
[M+Na]+ 207.05288 154.6
[M-H]- 183.05638 144.5
[M+NH4]+ 202.09748 161.5
[M+K]+ 223.02682 148.6
[M+H-H2O]+ 167.06092 130.0
[M+HCOO]- 229.06186 161.9
[M+CH3COO]- 243.07751 154.8
[M+Na-2H]- 205.03833 148.5
[M]+ 184.06311 138.4
[M]- 184.06421 138.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe