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]+ 226.07100 145.6
[M+Na]+ 248.05294 152.5
[M-H]- 224.05644 148.2
[M+NH4]+ 243.09754 162.3
[M+K]+ 264.02688 147.2
[M+H-H2O]+ 208.06098 144.2
[M+HCOO]- 270.06192 169.3
[M+CH3COO]- 284.07757 181.1
[M+Na-2H]- 246.03839 151.3
[M]+ 225.06317 146.5
[M]- 225.06427 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.