CID 14704408

5,5-dimethyl-2-nitromethyl-1,3-dioxane

Structural Information

Molecular Formula
C7H13NO4
SMILES
CC1(COC(OC1)C[N+](=O)[O-])C
InChI
InChI=1S/C7H13NO4/c1-7(2)4-11-6(12-5-7)3-8(9)10/h6H,3-5H2,1-2H3
InChIKey
AVQLWXDZRAOBJX-UHFFFAOYSA-N
Compound name
5,5-dimethyl-2-(nitromethyl)-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.08446 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.091736 135.1
[M+Na]+ 198.073678 141.0
[M-H]- 174.077184 139.8
[M+NH4]+ 193.118283 153.8
[M+K]+ 214.047618 139.5
[M+H-H2O]+ 158.081720 135.1
[M+HCOO]- 220.082661 155.7
[M+CH3COO]- 234.098311 172.8
[M+Na-2H]- 196.059126 145.0
[M]+ 175.08391142 133.8
[M]- 175.08500858 133.8
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.