CID 560000

4-(3-nitrophenoxy)butanoic acid

Structural Information

Molecular Formula
C10H11NO5
SMILES
C1=CC(=CC(=C1)OCCCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H11NO5/c12-10(13)5-2-6-16-9-4-1-3-8(7-9)11(14)15/h1,3-4,7H,2,5-6H2,(H,12,13)
InChIKey
MBGXVUBSVCRYES-UHFFFAOYSA-N
Compound name
4-(3-nitrophenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

225.06372 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.070996 146.3
[M+Na]+ 248.052938 152.3
[M-H]- 224.056444 148.6
[M+NH4]+ 243.097543 162.7
[M+K]+ 264.026878 146.9
[M+H-H2O]+ 208.060980 144.6
[M+HCOO]- 270.061921 170.0
[M+CH3COO]- 284.077571 179.9
[M+Na-2H]- 246.038386 152.6
[M]+ 225.06317142 146.8
[M]- 225.06426858 146.8
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