CID 4913072

1,1-dimethoxy-3-nitropropane

Structural Information

Molecular Formula
C5H11NO4
SMILES
COC(CC[N+](=O)[O-])OC
InChI
InChI=1S/C5H11NO4/c1-9-5(10-2)3-4-6(7)8/h5H,3-4H2,1-2H3
InChIKey
MOKDVDXMMSCFHC-UHFFFAOYSA-N
Compound name
1,1-dimethoxy-3-nitropropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

149.0688 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.07608 129.7
[M+Na]+ 172.05802 136.3
[M-H]- 148.06152 130.2
[M+NH4]+ 167.10262 150.2
[M+K]+ 188.03196 133.9
[M+H-H2O]+ 132.06606 129.6
[M+HCOO]- 194.06700 154.7
[M+CH3COO]- 208.08265 170.1
[M+Na-2H]- 170.04347 136.9
[M]+ 149.06825 131.8
[M]- 149.06935 131.8
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.