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 157.3
[M+Na]+ 274.10497 163.5
[M-H]- 250.10847 160.8
[M+NH4]+ 269.14957 173.8
[M+K]+ 290.07891 157.8
[M+H-H2O]+ 234.11301 155.3
[M+HCOO]- 296.11395 181.3
[M+CH3COO]- 310.12960 190.9
[M+Na-2H]- 272.09042 161.7
[M]+ 251.11520 159.8
[M]- 251.11630 159.8
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

patents stripe