CID 106665

Ro-07-0913

Structural Information

Molecular Formula
C8H13N3O4
SMILES
CCOCC(CN1C=CN=C1[N+](=O)[O-])O
InChI
InChI=1S/C8H13N3O4/c1-2-15-6-7(12)5-10-4-3-9-8(10)11(13)14/h3-4,7,12H,2,5-6H2,1H3
InChIKey
XLUFVYWWUQRZCL-UHFFFAOYSA-N
Compound name
1-ethoxy-3-(2-nitroimidazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.0906 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.09788 145.0
[M+Na]+ 238.07982 151.4
[M-H]- 214.08332 144.9
[M+NH4]+ 233.12442 161.1
[M+K]+ 254.05376 146.7
[M+H-H2O]+ 198.08786 142.3
[M+HCOO]- 260.08880 167.2
[M+CH3COO]- 274.10445 178.3
[M+Na-2H]- 236.06527 150.9
[M]+ 215.09005 145.4
[M]- 215.09115 145.4
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