CID 43799535

2-methoxy-1-(3-nitrophenyl)ethan-1-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

195.05316 Da
Monoisotopic Mass

1.3
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

No literature data available for this compound.

Patent stripe

patents stripe