CID 3018840

Methyl 3-(2-nitrophenyl)-2-oxopropanoate

Structural Information

Molecular Formula
C10H9NO5
SMILES
COC(=O)C(=O)CC1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C10H9NO5/c1-16-10(13)9(12)6-7-4-2-3-5-8(7)11(14)15/h2-5H,6H2,1H3
InChIKey
BJUFXOPELRQGNJ-UHFFFAOYSA-N
Compound name
methyl 3-(2-nitrophenyl)-2-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

223.04807 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.055346 144.7
[M+Na]+ 246.037288 151.3
[M-H]- 222.040794 148.6
[M+NH4]+ 241.081893 161.9
[M+K]+ 262.011228 146.8
[M+H-H2O]+ 206.045330 143.1
[M+HCOO]- 268.046271 169.2
[M+CH3COO]- 282.061921 181.7
[M+Na-2H]- 244.022736 150.4
[M]+ 223.04752142 145.7
[M]- 223.04861858 145.7
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