CID 245976

Dicyanomethyl acetate

Structural Information

Molecular Formula
C5H4N2O2
SMILES
CC(=O)OC(C#N)C#N
InChI
InChI=1S/C5H4N2O2/c1-4(8)9-5(2-6)3-7/h5H,1H3
InChIKey
NDYMFSJJUOHLFJ-UHFFFAOYSA-N
Compound name
dicyanomethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

124.027275 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.03455 137.2
[M+Na]+ 147.01649 146.3
[M-H]- 123.02000 139.7
[M+NH4]+ 142.06110 151.9
[M+K]+ 162.99043 146.5
[M+H-H2O]+ 107.02454 123.2
[M+HCOO]- 169.02548 149.8
[M+CH3COO]- 183.04113 207.4
[M+Na-2H]- 145.00194 139.9
[M]+ 124.02673 130.4
[M]- 124.02782 130.4
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