CID 219367

1-(4-nitrophenyl)propan-2-one

Structural Information

Molecular Formula
C9H9NO3
SMILES
CC(=O)CC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO3/c1-7(11)6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3
InChIKey
GEWWCWZGHNIUBW-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15360
Patents

179.05824 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 135.4
[M+Na]+ 202.04746 142.6
[M-H]- 178.05096 139.3
[M+NH4]+ 197.09206 154.6
[M+K]+ 218.02140 137.4
[M+H-H2O]+ 162.05550 134.3
[M+HCOO]- 224.05644 160.6
[M+CH3COO]- 238.07209 175.5
[M+Na-2H]- 200.03291 142.4
[M]+ 179.05769 134.7
[M]- 179.05879 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