CID 557356

936-05-0

Structural Information

Molecular Formula
C5H7N3O3
SMILES
CN1C(=CN=C1CO)[N+](=O)[O-]
InChI
InChI=1S/C5H7N3O3/c1-7-4(3-9)6-2-5(7)8(10)11/h2,9H,3H2,1H3
InChIKey
JSAQDPJIVQMBAY-UHFFFAOYSA-N
Compound name
(1-methyl-5-nitroimidazol-2-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

190
Patents

157.04874 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.05602 128.0
[M+Na]+ 180.03796 137.1
[M-H]- 156.04146 128.6
[M+NH4]+ 175.08256 146.9
[M+K]+ 196.01190 132.0
[M+H-H2O]+ 140.04600 126.3
[M+HCOO]- 202.04694 151.9
[M+CH3COO]- 216.06259 167.5
[M+Na-2H]- 178.02341 135.7
[M]+ 157.04819 127.0
[M]- 157.04929 127.0
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