CID 11457722

69425-53-2

Structural Information

Molecular Formula
C4H9NO4
SMILES
COC(C[N+](=O)[O-])OC
InChI
InChI=1S/C4H9NO4/c1-8-4(9-2)3-5(6)7/h4H,3H2,1-2H3
InChIKey
DSNXPQCFISEEMR-UHFFFAOYSA-N
Compound name
1,1-dimethoxy-2-nitroethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

135.05316 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.060436 124.8
[M+Na]+ 158.042378 131.8
[M-H]- 134.045884 125.5
[M+NH4]+ 153.086983 145.9
[M+K]+ 174.016318 129.7
[M+H-H2O]+ 118.050420 124.9
[M+HCOO]- 180.051361 150.1
[M+CH3COO]- 194.067011 167.1
[M+Na-2H]- 156.027826 132.5
[M]+ 135.05261142 126.5
[M]- 135.05370858 126.5
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