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

0
Patents

247.09569 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.10297 153.3
[M+Na]+ 270.08491 159.9
[M-H]- 246.08841 156.6
[M+NH4]+ 265.12951 167.9
[M+K]+ 286.05885 152.9
[M+H-H2O]+ 230.09295 149.6
[M+HCOO]- 292.09389 175.3
[M+CH3COO]- 306.10954 185.0
[M+Na-2H]- 268.07036 158.6
[M]+ 247.09514 151.7
[M]- 247.09624 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