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]+ 331.12886 175.3
[M+Na]+ 353.11080 180.1
[M-H]- 329.11430 181.9
[M+NH4]+ 348.15540 187.5
[M+K]+ 369.08474 173.7
[M+H-H2O]+ 313.11884 170.9
[M+HCOO]- 375.11978 200.3
[M+CH3COO]- 389.13543 206.8
[M+Na-2H]- 351.09625 180.1
[M]+ 330.12103 177.3
[M]- 330.12213 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.