CID 94726

3758-70-1

Structural Information

Molecular Formula
C9H9NO3
SMILES
CCC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3
InChIKey
QHTSEJJUUBOESF-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

269
Patents

179.05824 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 135.4
[M+Na]+ 202.047458 142.6
[M-H]- 178.050964 139.3
[M+NH4]+ 197.092063 154.6
[M+K]+ 218.021398 137.4
[M+H-H2O]+ 162.055500 134.3
[M+HCOO]- 224.056441 160.6
[M+CH3COO]- 238.072091 175.5
[M+Na-2H]- 200.032906 142.4
[M]+ 179.05769142 134.7
[M]- 179.05878858 134.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe