CID 79239

5330-66-5

Structural Information

Molecular Formula
C9H9NO4
SMILES
CC(=O)COC1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c1-7(11)6-14-9-5-3-2-4-8(9)10(12)13/h2-5H,6H2,1H3
InChIKey
PYVMIAYOZLGBQM-UHFFFAOYSA-N
Compound name
1-(2-nitrophenoxy)propan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

53
Patents

195.05316 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 138.5
[M+Na]+ 218.04238 145.6
[M-H]- 194.04588 142.5
[M+NH4]+ 213.08698 157.0
[M+K]+ 234.01632 140.9
[M+H-H2O]+ 178.05042 137.2
[M+HCOO]- 240.05136 164.0
[M+CH3COO]- 254.06701 177.6
[M+Na-2H]- 216.02783 145.7
[M]+ 195.05261 139.2
[M]- 195.05371 139.2
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