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]+ 196.060436 138.5
[M+Na]+ 218.042378 145.6
[M-H]- 194.045884 142.5
[M+NH4]+ 213.086983 157.0
[M+K]+ 234.016318 140.9
[M+H-H2O]+ 178.050420 137.2
[M+HCOO]- 240.051361 164.0
[M+CH3COO]- 254.067011 177.6
[M+Na-2H]- 216.027826 145.7
[M]+ 195.05261142 139.2
[M]- 195.05370858 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