CID 3748656

2-(2-nitroethoxy)tetrahydropyran

Structural Information

Molecular Formula
C7H13NO4
SMILES
C1CCOC(C1)OCC[N+](=O)[O-]
InChI
InChI=1S/C7H13NO4/c9-8(10)4-6-12-7-3-1-2-5-11-7/h7H,1-6H2
InChIKey
KQDXRRAVDLIMGM-UHFFFAOYSA-N
Compound name
2-(2-nitroethoxy)oxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

175.08446 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.09174 136.4
[M+Na]+ 198.07368 140.3
[M-H]- 174.07718 139.7
[M+NH4]+ 193.11828 154.0
[M+K]+ 214.04762 137.7
[M+H-H2O]+ 158.08172 135.0
[M+HCOO]- 220.08266 158.0
[M+CH3COO]- 234.09831 171.9
[M+Na-2H]- 196.05913 144.5
[M]+ 175.08391 133.7
[M]- 175.08501 133.7
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