CID 21923

5702-40-9

Structural Information

Molecular Formula
C9H17NO4
SMILES
CCCC1OCC(CO1)(CC)[N+](=O)[O-]
InChI
InChI=1S/C9H17NO4/c1-3-5-8-13-6-9(4-2,7-14-8)10(11)12/h8H,3-7H2,1-2H3
InChIKey
MPWDGAHTGODYEE-UHFFFAOYSA-N
Compound name
5-ethyl-5-nitro-2-propyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.11575 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.12303 144.8
[M+Na]+ 226.10497 149.9
[M-H]- 202.10847 149.2
[M+NH4]+ 221.14957 162.4
[M+K]+ 242.07891 147.9
[M+H-H2O]+ 186.11301 144.4
[M+HCOO]- 248.11395 164.8
[M+CH3COO]- 262.12960 178.9
[M+Na-2H]- 224.09042 153.7
[M]+ 203.11520 144.3
[M]- 203.11630 144.3
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.