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

42
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

literature stripe

Patent stripe

patents stripe