CID 6438892

Rk-28

Structural Information

Molecular Formula
C8H11N3O4
SMILES
C1=CN(C(=N1)[N+](=O)[O-])COC/C=C/CO
InChI
InChI=1S/C8H11N3O4/c12-5-1-2-6-15-7-10-4-3-9-8(10)11(13)14/h1-4,12H,5-7H2/b2-1+
InChIKey
OGIXVTVGRBZYJM-OWOJBTEDSA-N
Compound name
(E)-4-[(2-nitroimidazol-1-yl)methoxy]but-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

15
Patents

213.07495 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.08223 144.4
[M+Na]+ 236.06417 151.4
[M-H]- 212.06767 144.2
[M+NH4]+ 231.10877 160.6
[M+K]+ 252.03811 145.5
[M+H-H2O]+ 196.07221 141.6
[M+HCOO]- 258.07315 167.7
[M+CH3COO]- 272.08880 175.9
[M+Na-2H]- 234.04962 151.3
[M]+ 213.07440 144.6
[M]- 213.07550 144.6
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