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

262
Patents

253.05864 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.06592 151.9
[M+Na]+ 276.04786 158.4
[M-H]- 252.05136 154.3
[M+NH4]+ 271.09246 167.2
[M+K]+ 292.02180 152.8
[M+H-H2O]+ 236.05590 150.0
[M+HCOO]- 298.05684 175.6
[M+CH3COO]- 312.07249 185.3
[M+Na-2H]- 274.03331 157.3
[M]+ 253.05809 153.8
[M]- 253.05919 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