CID 4132125

3-(2,4-dimethoxyanilino)-1-(3-nitrophenyl)-1-propanone

Structural Information

Molecular Formula
C17H18N2O5
SMILES
COC1=CC(=C(C=C1)NCCC(=O)C2=CC(=CC=C2)[N+](=O)[O-])OC
InChI
InChI=1S/C17H18N2O5/c1-23-14-6-7-15(17(11-14)24-2)18-9-8-16(20)12-4-3-5-13(10-12)19(21)22/h3-7,10-11,18H,8-9H2,1-2H3
InChIKey
KZVLGVKJLBZPIT-UHFFFAOYSA-N
Compound name
3-(2,4-dimethoxyanilino)-1-(3-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.12158 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.128856 175.3
[M+Na]+ 353.110798 180.1
[M-H]- 329.114304 181.9
[M+NH4]+ 348.155403 187.5
[M+K]+ 369.084738 173.7
[M+H-H2O]+ 313.118840 170.9
[M+HCOO]- 375.119781 200.3
[M+CH3COO]- 389.135431 206.8
[M+Na-2H]- 351.096246 180.1
[M]+ 330.12103142 177.3
[M]- 330.12212858 177.3
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.