CID 24626

1,1-dicyanoethyl acetate

Structural Information

Molecular Formula
C6H6N2O2
SMILES
CC(=O)OC(C)(C#N)C#N
InChI
InChI=1S/C6H6N2O2/c1-5(9)10-6(2,3-7)4-8/h1-2H3
InChIKey
OSNAAKXQIFQLNS-UHFFFAOYSA-N
Compound name
1,1-dicyanoethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

98
Patents

138.04292 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.050196 143.5
[M+Na]+ 161.032138 152.6
[M-H]- 137.035644 146.1
[M+NH4]+ 156.076743 157.9
[M+K]+ 177.006078 152.8
[M+H-H2O]+ 121.040180 129.7
[M+HCOO]- 183.041121 155.4
[M+CH3COO]- 197.056771 209.0
[M+Na-2H]- 159.017586 146.7
[M]+ 138.04237142 136.9
[M]- 138.04346858 136.9
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