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

18
Patents

237.06372 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.07100 149.5
[M+Na]+ 260.05294 155.1
[M-H]- 236.05644 151.7
[M+NH4]+ 255.09754 165.2
[M+K]+ 276.02688 149.4
[M+H-H2O]+ 220.06098 147.9
[M+HCOO]- 282.06192 172.1
[M+CH3COO]- 296.07757 182.7
[M+Na-2H]- 258.03839 154.1
[M]+ 237.06317 149.0
[M]- 237.06427 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