CID 53346596

3-(nitromethylene)oxetane

Structural Information

Molecular Formula
C4H5NO3
SMILES
C1C(=C[N+](=O)[O-])CO1
InChI
InChI=1S/C4H5NO3/c6-5(7)1-4-2-8-3-4/h1H,2-3H2
InChIKey
YYPAYWPSPJDUBG-UHFFFAOYSA-N
Compound name
3-(nitromethylidene)oxetane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

146
Patents

115.02694 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.03422 113.2
[M+Na]+ 138.01616 118.6
[M-H]- 114.01966 117.5
[M+NH4]+ 133.06076 127.2
[M+K]+ 153.99010 119.2
[M+H-H2O]+ 98.024200 107.6
[M+HCOO]- 160.02514 136.7
[M+CH3COO]- 174.04079 164.6
[M+Na-2H]- 136.00161 123.1
[M]+ 115.02639 119.6
[M]- 115.02749 119.6
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