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]+ 301.11828 167.8
[M+Na]+ 323.10022 172.4
[M-H]- 299.10372 174.2
[M+NH4]+ 318.14482 181.1
[M+K]+ 339.07416 165.5
[M+H-H2O]+ 283.10826 163.7
[M+HCOO]- 345.10920 193.0
[M+CH3COO]- 359.12485 200.5
[M+Na-2H]- 321.08567 173.6
[M]+ 300.11045 167.7
[M]- 300.11155 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.