CID 93336

62580-80-7

Structural Information

Molecular Formula
C7H11N3O4
SMILES
CC1=NC=C(N1CC(CO)O)[N+](=O)[O-]
InChI
InChI=1S/C7H11N3O4/c1-5-8-2-7(10(13)14)9(5)3-6(12)4-11/h2,6,11-12H,3-4H2,1H3
InChIKey
QQNYOVQUGLPEFB-UHFFFAOYSA-N
Compound name
3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

22
Patents

201.07495 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.08223 140.0
[M+Na]+ 224.06417 147.4
[M-H]- 200.06767 139.1
[M+NH4]+ 219.10877 156.3
[M+K]+ 240.03811 141.9
[M+H-H2O]+ 184.07221 138.1
[M+HCOO]- 246.07315 161.0
[M+CH3COO]- 260.08880 173.7
[M+Na-2H]- 222.04962 145.4
[M]+ 201.07440 138.6
[M]- 201.07550 138.6
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