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

18
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

literature stripe

Patent stripe

patents stripe