CID 54004136

2-(2-methylpropanoyl)propanedinitrile

Structural Information

Molecular Formula
C7H8N2O
SMILES
CC(C)C(=O)C(C#N)C#N
InChI
InChI=1S/C7H8N2O/c1-5(2)7(10)6(3-8)4-9/h5-6H,1-2H3
InChIKey
KNQQKUWTZTVZPP-UHFFFAOYSA-N
Compound name
2-(2-methylpropanoyl)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

136.06366 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.070936 143.0
[M+Na]+ 159.052878 151.4
[M-H]- 135.056384 145.4
[M+NH4]+ 154.097483 157.3
[M+K]+ 175.026818 151.0
[M+H-H2O]+ 119.060920 128.9
[M+HCOO]- 181.061861 154.3
[M+CH3COO]- 195.077511 211.0
[M+Na-2H]- 157.038326 144.0
[M]+ 136.06311142 135.3
[M]- 136.06420858 135.3
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