CID 3719980

2-(4-formyl-2-methoxy-6-nitrophenoxy)propanoic acid

Structural Information

Molecular Formula
C11H11NO7
SMILES
CC(C(=O)O)OC1=C(C=C(C=C1OC)C=O)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO7/c1-6(11(14)15)19-10-8(12(16)17)3-7(5-13)4-9(10)18-2/h3-6H,1-2H3,(H,14,15)
InChIKey
JANBLAADNZANNL-UHFFFAOYSA-N
Compound name
2-(4-formyl-2-methoxy-6-nitrophenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

269.05356 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.06084 152.9
[M+Na]+ 292.04278 159.9
[M-H]- 268.04628 155.8
[M+NH4]+ 287.08738 167.7
[M+K]+ 308.01672 155.5
[M+H-H2O]+ 252.05082 151.2
[M+HCOO]- 314.05176 175.8
[M+CH3COO]- 328.06741 189.5
[M+Na-2H]- 290.02823 156.9
[M]+ 269.05301 156.0
[M]- 269.05411 156.0
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