CID 110503

2,5-diethoxy-4-nitrobenzophenone

Structural Information

Molecular Formula
C17H17NO5
SMILES
CCOC1=CC(=C(C=C1C(=O)C2=CC=CC=C2)OCC)[N+](=O)[O-]
InChI
InChI=1S/C17H17NO5/c1-3-22-15-11-14(18(20)21)16(23-4-2)10-13(15)17(19)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3
InChIKey
AHZAMSMMRIEQLK-UHFFFAOYSA-N
Compound name
(2,5-diethoxy-4-nitrophenyl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.1107 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11798 172.4
[M+Na]+ 338.09992 178.3
[M-H]- 314.10342 179.2
[M+NH4]+ 333.14452 185.8
[M+K]+ 354.07386 171.9
[M+H-H2O]+ 298.10796 168.5
[M+HCOO]- 360.10890 196.4
[M+CH3COO]- 374.12455 201.9
[M+Na-2H]- 336.08537 176.7
[M]+ 315.11015 175.3
[M]- 315.11125 175.3
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.