CID 4167895

3-(4-ethoxyanilino)-1-(3-nitrophenyl)-1-propanone

Structural Information

Molecular Formula
C17H18N2O4
SMILES
CCOC1=CC=C(C=C1)NCCC(=O)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H18N2O4/c1-2-23-16-8-6-14(7-9-16)18-11-10-17(20)13-4-3-5-15(12-13)19(21)22/h3-9,12,18H,2,10-11H2,1H3
InChIKey
HASKCLGWNBZICV-UHFFFAOYSA-N
Compound name
3-(4-ethoxyanilino)-1-(3-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.12665 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13393 172.5
[M+Na]+ 337.11587 176.7
[M-H]- 313.11937 178.7
[M+NH4]+ 332.16047 185.3
[M+K]+ 353.08981 169.6
[M+H-H2O]+ 297.12391 168.2
[M+HCOO]- 359.12485 197.4
[M+CH3COO]- 373.14050 203.5
[M+Na-2H]- 335.10132 177.8
[M]+ 314.12610 172.8
[M]- 314.12720 172.8
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.