CID 2759227

94193-36-9

Structural Information

Molecular Formula
C11H11NO6
SMILES
C1=CC(=C(C=C1OCCCC(=O)O)C=O)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO6/c13-7-8-6-9(3-4-10(8)12(16)17)18-5-1-2-11(14)15/h3-4,6-7H,1-2,5H2,(H,14,15)
InChIKey
OQKITJICGXCHGS-UHFFFAOYSA-N
Compound name
4-(3-formyl-4-nitrophenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

488
Patents

253.05864 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.065916 151.9
[M+Na]+ 276.047858 158.4
[M-H]- 252.051364 154.3
[M+NH4]+ 271.092463 167.2
[M+K]+ 292.021798 152.8
[M+H-H2O]+ 236.055900 150.0
[M+HCOO]- 298.056841 175.6
[M+CH3COO]- 312.072491 185.3
[M+Na-2H]- 274.033306 157.3
[M]+ 253.05809142 153.8
[M]- 253.05918858 153.8
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