CID 16495682

4-(3-formylphenoxy)butanoic acid

Structural Information

Molecular Formula
C11H12O4
SMILES
C1=CC(=CC(=C1)OCCCC(=O)O)C=O
InChI
InChI=1S/C11H12O4/c12-8-9-3-1-4-10(7-9)15-6-2-5-11(13)14/h1,3-4,7-8H,2,5-6H2,(H,13,14)
InChIKey
QHLKXVXBJDXSHQ-UHFFFAOYSA-N
Compound name
4-(3-formylphenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

208.07356 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.080836 143.2
[M+Na]+ 231.062778 150.3
[M-H]- 207.066284 145.4
[M+NH4]+ 226.107383 161.2
[M+K]+ 247.036718 148.5
[M+H-H2O]+ 191.070820 137.1
[M+HCOO]- 253.071761 165.9
[M+CH3COO]- 267.087411 183.1
[M+Na-2H]- 229.048226 148.0
[M]+ 208.07301142 146.1
[M]- 208.07410858 146.1
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