CID 264610

5-(3-nitrophenyl)-5-oxopentanoic acid

Structural Information

Molecular Formula
C11H11NO5
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCCC(=O)O
InChI
InChI=1S/C11H11NO5/c13-10(5-2-6-11(14)15)8-3-1-4-9(7-8)12(16)17/h1,3-4,7H,2,5-6H2,(H,14,15)
InChIKey
DZGXYWGULNCBPR-UHFFFAOYSA-N
Compound name
5-(3-nitrophenyl)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

237.06372 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.070996 149.5
[M+Na]+ 260.052938 155.1
[M-H]- 236.056444 151.7
[M+NH4]+ 255.097543 165.2
[M+K]+ 276.026878 149.4
[M+H-H2O]+ 220.060980 147.9
[M+HCOO]- 282.061921 172.1
[M+CH3COO]- 296.077571 182.7
[M+Na-2H]- 258.038386 154.1
[M]+ 237.06317142 149.0
[M]- 237.06426858 149.0
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

patents stripe