CID 6434790

63958-44-1

Structural Information

Molecular Formula
C9H12N4O5
SMILES
CC(=O)OCC/[N+](=C/C1=CN=C(N1C)[N+](=O)[O-])/[O-]
InChI
InChI=1S/C9H12N4O5/c1-7(14)18-4-3-12(15)6-8-5-10-9(11(8)2)13(16)17/h5-6H,3-4H2,1-2H3/b12-6-
InChIKey
XVMSCXOCZHMJPY-SDQBBNPISA-N
Compound name
N-(2-acetyloxyethyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.08078 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08806 157.5
[M+Na]+ 279.07000 163.5
[M-H]- 255.07350 159.1
[M+NH4]+ 274.11460 171.5
[M+K]+ 295.04394 154.4
[M+H-H2O]+ 239.07804 158.9
[M+HCOO]- 301.07898 181.0
[M+CH3COO]- 315.09463 183.1
[M+Na-2H]- 277.05545 164.3
[M]+ 256.08023 156.2
[M]- 256.08133 156.2
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.