CID 4342104

3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-1-propanone

Structural Information

Molecular Formula
C17H18N2O3
SMILES
CC1=C(C=C(C=C1)NCCC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C
InChI
InChI=1S/C17H18N2O3/c1-12-6-7-15(10-13(12)2)18-9-8-17(20)14-4-3-5-16(11-14)19(21)22/h3-7,10-11,18H,8-9H2,1-2H3
InChIKey
NXYUJFXMYHKXJZ-UHFFFAOYSA-N
Compound name
3-(3,4-dimethylanilino)-1-(3-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.13174 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.139016 169.3
[M+Na]+ 321.120958 174.6
[M-H]- 297.124464 175.9
[M+NH4]+ 316.165563 183.1
[M+K]+ 337.094898 166.9
[M+H-H2O]+ 281.129000 165.5
[M+HCOO]- 343.129941 194.0
[M+CH3COO]- 357.145591 202.6
[M+Na-2H]- 319.106406 173.7
[M]+ 298.13119142 168.7
[M]- 298.13228858 168.7
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.