CID 2812067

Oprea1_744377

Structural Information

Molecular Formula
C16H14N4O4
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)CN3C=C(N=C3C)[N+](=O)[O-]
InChI
InChI=1S/C16H14N4O4/c1-10-15(16(18-24-10)12-6-4-3-5-7-12)13(21)8-19-9-14(20(22)23)17-11(19)2/h3-7,9H,8H2,1-2H3
InChIKey
BLUPWCWFDDXXCP-UHFFFAOYSA-N
Compound name
2-(2-methyl-4-nitroimidazol-1-yl)-1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

326.1015 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.108776 173.1
[M+Na]+ 349.090718 181.8
[M-H]- 325.094224 181.7
[M+NH4]+ 344.135323 184.2
[M+K]+ 365.064658 175.1
[M+H-H2O]+ 309.098760 168.2
[M+HCOO]- 371.099701 196.5
[M+CH3COO]- 385.115351 202.1
[M+Na-2H]- 347.076166 176.9
[M]+ 326.10095142 176.5
[M]- 326.10204858 176.5
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.