CID 59386296

2-(5-benzoyl-2-nitrophenyl)-1-propanol

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]+ 286.107376 164.0
[M+Na]+ 308.089318 169.0
[M-H]- 284.092824 169.3
[M+NH4]+ 303.133923 177.6
[M+K]+ 324.063258 161.8
[M+H-H2O]+ 268.097360 160.9
[M+HCOO]- 330.098301 185.8
[M+CH3COO]- 344.113951 193.8
[M+Na-2H]- 306.074766 167.8
[M]+ 285.09955142 162.4
[M]- 285.10064858 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