CID 229505

4-(3-nitrophenyl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C10H9NO5
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCC(=O)O
InChI
InChI=1S/C10H9NO5/c12-9(4-5-10(13)14)7-2-1-3-8(6-7)11(15)16/h1-3,6H,4-5H2,(H,13,14)
InChIKey
VNDVLOPITGDGOG-UHFFFAOYSA-N
Compound name
4-(3-nitrophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

30
Patents

223.04807 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.055346 144.6
[M+Na]+ 246.037288 150.7
[M-H]- 222.040794 147.0
[M+NH4]+ 241.081893 160.9
[M+K]+ 262.011228 145.2
[M+H-H2O]+ 206.045330 143.2
[M+HCOO]- 268.046271 167.6
[M+CH3COO]- 282.061921 179.7
[M+Na-2H]- 244.022736 149.8
[M]+ 223.04752142 143.8
[M]- 223.04861858 143.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe