CID 327487

2-(1-methyl-5-nitro-2-imidazolyl)-1-phenyl-1-ethanol

Structural Information

Molecular Formula
C12H13N3O3
SMILES
CN1C(=CN=C1CC(C2=CC=CC=C2)O)[N+](=O)[O-]
InChI
InChI=1S/C12H13N3O3/c1-14-11(13-8-12(14)15(17)18)7-10(16)9-5-3-2-4-6-9/h2-6,8,10,16H,7H2,1H3
InChIKey
XEJAYLYHPVQENE-UHFFFAOYSA-N
Compound name
2-(1-methyl-5-nitroimidazol-2-yl)-1-phenylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

247.09569 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.102966 153.3
[M+Na]+ 270.084908 159.9
[M-H]- 246.088414 156.6
[M+NH4]+ 265.129513 167.9
[M+K]+ 286.058848 152.9
[M+H-H2O]+ 230.092950 149.6
[M+HCOO]- 292.093891 175.3
[M+CH3COO]- 306.109541 185.0
[M+Na-2H]- 268.070356 158.6
[M]+ 247.09514142 151.7
[M]- 247.09623858 151.7
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