CID 93412

71006-78-5

Structural Information

Molecular Formula
C8H13N3O4
SMILES
CC1=NC(=CN1CC(COC)O)[N+](=O)[O-]
InChI
InChI=1S/C8H13N3O4/c1-6-9-8(11(13)14)4-10(6)3-7(12)5-15-2/h4,7,12H,3,5H2,1-2H3
InChIKey
JXMRDOOWRDWKJG-UHFFFAOYSA-N
Compound name
1-methoxy-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1714
Patents

215.0906 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.09788 144.7
[M+Na]+ 238.07982 152.1
[M-H]- 214.08332 145.0
[M+NH4]+ 233.12442 161.1
[M+K]+ 254.05376 147.3
[M+H-H2O]+ 198.08786 142.4
[M+HCOO]- 260.08880 166.9
[M+CH3COO]- 274.10445 179.4
[M+Na-2H]- 236.06527 149.9
[M]+ 215.09005 145.5
[M]- 215.09115 145.5
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