CID 11770484

Methyl 4-(2-nitrophenyl)-3-oxobutanoate

Structural Information

Molecular Formula
C11H11NO5
SMILES
COC(=O)CC(=O)CC1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C11H11NO5/c1-17-11(14)7-9(13)6-8-4-2-3-5-10(8)12(15)16/h2-5H,6-7H2,1H3
InChIKey
MOOOUTARLRWKAA-UHFFFAOYSA-N
Compound name
methyl 4-(2-nitrophenyl)-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.06372 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.070996 149.7
[M+Na]+ 260.052938 155.8
[M-H]- 236.056444 153.3
[M+NH4]+ 255.097543 166.2
[M+K]+ 276.026878 151.0
[M+H-H2O]+ 220.060980 147.9
[M+HCOO]- 282.061921 173.8
[M+CH3COO]- 296.077571 184.8
[M+Na-2H]- 258.038386 154.8
[M]+ 237.06317142 151.0
[M]- 237.06426858 151.0
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

No patent data available for this compound.