CID 59386296

Schembl2954189

Structural Information

Molecular Formula
C16H15NO4
SMILES
CC(CO)C1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H15NO4/c1-11(10-18)14-9-13(7-8-15(14)17(20)21)16(19)12-5-3-2-4-6-12/h2-9,11,18H,10H2,1H3
InChIKey
PRBFMISPUYEBSF-UHFFFAOYSA-N
Compound name
[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

285.1001 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10738 163.3
[M+Na]+ 308.08932 176.9
[M+NH4]+ 303.13392 170.4
[M+K]+ 324.06326 173.6
[M-H]- 284.09282 167.7
[M+Na-2H]- 306.07477 170.6
[M]+ 285.09955 166.4
[M]- 285.10065 166.4
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

No patent data available for this compound.