CID 14518

5-methyl-5-nitro-1,3-dioxane

Structural Information

Molecular Formula
C5H9NO4
SMILES
CC1(COCOC1)[N+](=O)[O-]
InChI
InChI=1S/C5H9NO4/c1-5(6(7)8)2-9-4-10-3-5/h2-4H2,1H3
InChIKey
AENNTASTLOXXMY-UHFFFAOYSA-N
Compound name
5-methyl-5-nitro-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

147.05316 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.060436 126.1
[M+Na]+ 170.042378 131.9
[M-H]- 146.045884 130.8
[M+NH4]+ 165.086983 145.6
[M+K]+ 186.016318 131.0
[M+H-H2O]+ 130.050420 126.2
[M+HCOO]- 192.051361 147.4
[M+CH3COO]- 206.067011 165.6
[M+Na-2H]- 168.027826 137.7
[M]+ 147.05261142 123.8
[M]- 147.05370858 123.8
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