CID 126961159

2-(2,6-dinitrophenoxy)-propanoate

Structural Information

Molecular Formula
C9H8N2O7
SMILES
CC(C(=O)O)OC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O7/c1-5(9(12)13)18-8-6(10(14)15)3-2-4-7(8)11(16)17/h2-5H,1H3,(H,12,13)
InChIKey
KCDGXLLLUFWFGY-UHFFFAOYSA-N
Compound name
2-(2,6-dinitrophenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

256.03314 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.04042 150.6
[M+Na]+ 279.02236 155.7
[M-H]- 255.02586 153.0
[M+NH4]+ 274.06696 164.1
[M+K]+ 294.99630 147.3
[M+H-H2O]+ 239.03040 153.1
[M+HCOO]- 301.03134 173.7
[M+CH3COO]- 315.04699 181.1
[M+Na-2H]- 277.00781 157.0
[M]+ 256.03259 148.6
[M]- 256.03369 148.6
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.