CID 3077431

4-amyloxy-3-nitroacetophenone

Structural Information

Molecular Formula
C13H17NO4
SMILES
CCCCCOC1=C(C=C(C=C1)C(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C13H17NO4/c1-3-4-5-8-18-13-7-6-11(10(2)15)9-12(13)14(16)17/h6-7,9H,3-5,8H2,1-2H3
InChIKey
AVKIIUSQUDFDIG-UHFFFAOYSA-N
Compound name
1-(3-nitro-4-pentoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.11575 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 155.9
[M+Na]+ 274.10497 168.1
[M+NH4]+ 269.14957 162.7
[M+K]+ 290.07891 164.7
[M-H]- 250.10847 158.2
[M+Na-2H]- 272.09042 160.6
[M]+ 251.11520 158.0
[M]- 251.11630 158.0
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.