CID 8494

3'-nitroacetophenone

Structural Information

Molecular Formula
C8H7NO3
SMILES
CC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3
InChIKey
ARKIFHPFTHVKDT-UHFFFAOYSA-N
Compound name
1-(3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

17
References

3058
Patents

165.04259 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.049866 130.4
[M+Na]+ 188.031808 138.1
[M-H]- 164.035314 134.6
[M+NH4]+ 183.076413 150.2
[M+K]+ 204.005748 133.1
[M+H-H2O]+ 148.039850 129.6
[M+HCOO]- 210.040791 156.0
[M+CH3COO]- 224.056441 172.5
[M+Na-2H]- 186.017256 138.1
[M]+ 165.04204142 129.4
[M]- 165.04313858 129.4
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