CID 87884

2-methyl-2-nitropropanenitrile

Structural Information

Molecular Formula
C4H6N2O2
SMILES
CC(C)(C#N)[N+](=O)[O-]
InChI
InChI=1S/C4H6N2O2/c1-4(2,3-5)6(7)8/h1-2H3
InChIKey
DCRYEPXLTRMYOW-UHFFFAOYSA-N
Compound name
2-methyl-2-nitropropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

114.04293 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.05021 125.2
[M+Na]+ 137.03215 134.5
[M-H]- 113.03565 126.6
[M+NH4]+ 132.07675 145.1
[M+K]+ 153.00609 131.7
[M+H-H2O]+ 97.040190 119.1
[M+HCOO]- 159.04113 145.9
[M+CH3COO]- 173.05678 177.8
[M+Na-2H]- 135.01760 133.9
[M]+ 114.04238 119.3
[M]- 114.04348 119.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.