CID 4096162

477333-85-0

Structural Information

Molecular Formula
C16H16N2O4
SMILES
COC1=CC=C(C=C1)C(=O)CCNC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H16N2O4/c1-22-15-7-5-12(6-8-15)16(19)9-10-17-13-3-2-4-14(11-13)18(20)21/h2-8,11,17H,9-10H2,1H3
InChIKey
TVMBKFFRPHQLDM-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.111 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.118276 167.8
[M+Na]+ 323.100218 172.4
[M-H]- 299.103724 174.2
[M+NH4]+ 318.144823 181.1
[M+K]+ 339.074158 165.5
[M+H-H2O]+ 283.108260 163.7
[M+HCOO]- 345.109201 193.0
[M+CH3COO]- 359.124851 200.5
[M+Na-2H]- 321.085666 173.6
[M]+ 300.11045142 167.7
[M]- 300.11154858 167.7
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.