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

7
Patents

225.06372 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.07100 145.9
[M+Na]+ 248.05294 151.6
[M-H]- 224.05644 148.2
[M+NH4]+ 243.09754 162.2
[M+K]+ 264.02688 146.8
[M+H-H2O]+ 208.06098 144.4
[M+HCOO]- 270.06192 168.6
[M+CH3COO]- 284.07757 180.7
[M+Na-2H]- 246.03839 151.0
[M]+ 225.06317 145.7
[M]- 225.06427 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