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 164.0
[M+Na]+ 308.08932 169.0
[M-H]- 284.09282 169.3
[M+NH4]+ 303.13392 177.6
[M+K]+ 324.06326 161.8
[M+H-H2O]+ 268.09736 160.9
[M+HCOO]- 330.09830 185.8
[M+CH3COO]- 344.11395 193.8
[M+Na-2H]- 306.07477 167.8
[M]+ 285.09955 162.4
[M]- 285.10065 162.4
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

patents stripe