CID 89533

21787-89-3

Structural Information

Molecular Formula
C9H13N3O4
SMILES
C=CCOCC(CN1C=CN=C1[N+](=O)[O-])O
InChI
InChI=1S/C9H13N3O4/c1-2-5-16-7-8(13)6-11-4-3-10-9(11)12(14)15/h2-4,8,13H,1,5-7H2
InChIKey
ZGENSUYRNWPOET-UHFFFAOYSA-N
Compound name
1-(2-nitroimidazol-1-yl)-3-prop-2-enoxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.0906 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.09788 148.9
[M+Na]+ 250.07982 155.1
[M-H]- 226.08332 148.6
[M+NH4]+ 245.12442 164.4
[M+K]+ 266.05376 149.5
[M+H-H2O]+ 210.08786 146.0
[M+HCOO]- 272.08880 170.9
[M+CH3COO]- 286.10445 180.3
[M+Na-2H]- 248.06527 154.2
[M]+ 227.09005 148.9
[M]- 227.09115 148.9
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

patents stripe