CID 17605165

2-(4-nitrophenoxy)butanoic acid

Structural Information

Molecular Formula
C10H11NO5
SMILES
CCC(C(=O)O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H11NO5/c1-2-9(10(12)13)16-8-5-3-7(4-6-8)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)
InChIKey
YPBRRZJQNAFLIJ-UHFFFAOYSA-N
Compound name
2-(4-nitrophenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

225.06372 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.070996 145.9
[M+Na]+ 248.052938 151.6
[M-H]- 224.056444 148.2
[M+NH4]+ 243.097543 162.2
[M+K]+ 264.026878 146.8
[M+H-H2O]+ 208.060980 144.4
[M+HCOO]- 270.061921 168.6
[M+CH3COO]- 284.077571 180.7
[M+Na-2H]- 246.038386 151.0
[M]+ 225.06317142 145.7
[M]- 225.06426858 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