CID 260106

1-(2-nitrophenyl)propan-1-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

179.05824 Da
Monoisotopic Mass

1.8
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

No literature data available for this compound.

Patent stripe

patents stripe