CID 24708627

3-(5-methyl-2-nitrophenoxy)propanoic acid

Structural Information

Molecular Formula
C10H11NO5
SMILES
CC1=CC(=C(C=C1)[N+](=O)[O-])OCCC(=O)O
InChI
InChI=1S/C10H11NO5/c1-7-2-3-8(11(14)15)9(6-7)16-5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKey
YPGHSCYRNRGHAJ-UHFFFAOYSA-N
Compound name
3-(5-methyl-2-nitrophenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.06372 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.070996 145.6
[M+Na]+ 248.052938 152.5
[M-H]- 224.056444 148.2
[M+NH4]+ 243.097543 162.3
[M+K]+ 264.026878 147.2
[M+H-H2O]+ 208.060980 144.2
[M+HCOO]- 270.061921 169.3
[M+CH3COO]- 284.077571 181.1
[M+Na-2H]- 246.038386 151.3
[M]+ 225.06317142 146.5
[M]- 225.06426858 146.5
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

No patent data available for this compound.