CID 19421

Malononitrile, (1-methyl-3-oxobutylidene)-

Structural Information

Molecular Formula
C8H8N2O
SMILES
CC(=C(C#N)C#N)CC(=O)C
InChI
InChI=1S/C8H8N2O/c1-6(3-7(2)11)8(4-9)5-10/h3H2,1-2H3
InChIKey
NPTORMGZZWFBOF-UHFFFAOYSA-N
Compound name
2-(4-oxopentan-2-ylidene)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

148.06366 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.07094 147.0
[M+Na]+ 171.05288 155.4
[M-H]- 147.05638 149.3
[M+NH4]+ 166.09748 160.9
[M+K]+ 187.02682 154.4
[M+H-H2O]+ 131.06092 132.7
[M+HCOO]- 193.06186 158.2
[M+CH3COO]- 207.07751 211.9
[M+Na-2H]- 169.03833 147.5
[M]+ 148.06311 139.0
[M]- 148.06421 139.0
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