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]+ 238.07100 148.9
[M+Na]+ 260.05294 160.4
[M+NH4]+ 255.09754 155.0
[M+K]+ 276.02688 158.6
[M-H]- 236.05644 150.2
[M+Na-2H]- 258.03839 153.4
[M]+ 237.06317 150.5
[M]- 237.06427 150.5
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.