CID 3048968

64186-56-7

Structural Information

Molecular Formula
C7H11N3O4
SMILES
CC(CO)(C1=CN=C(N1C)[N+](=O)[O-])O
InChI
InChI=1S/C7H11N3O4/c1-7(12,4-11)5-3-8-6(9(5)2)10(13)14/h3,11-12H,4H2,1-2H3
InChIKey
VOPHBLDEDGYMME-UHFFFAOYSA-N
Compound name
2-(3-methyl-2-nitroimidazol-4-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

201.07495 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.082226 140.2
[M+Na]+ 224.064168 148.2
[M-H]- 200.067674 139.6
[M+NH4]+ 219.108773 156.7
[M+K]+ 240.038108 142.7
[M+H-H2O]+ 184.072210 139.0
[M+HCOO]- 246.073151 160.6
[M+CH3COO]- 260.088801 173.1
[M+Na-2H]- 222.049616 148.0
[M]+ 201.07440142 138.9
[M]- 201.07549858 138.9
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

No patent data available for this compound.