CID 21523827

2-(4-formylphenoxy)butanoic acid

Structural Information

Molecular Formula
C11H12O4
SMILES
CCC(C(=O)O)OC1=CC=C(C=C1)C=O
InChI
InChI=1S/C11H12O4/c1-2-10(11(13)14)15-9-5-3-8(7-12)4-6-9/h3-7,10H,2H2,1H3,(H,13,14)
InChIKey
NDEBXGQJHIQFSU-UHFFFAOYSA-N
Compound name
2-(4-formylphenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

208.07356 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08084 143.3
[M+Na]+ 231.06278 150.2
[M-H]- 207.06628 145.6
[M+NH4]+ 226.10738 161.3
[M+K]+ 247.03672 148.8
[M+H-H2O]+ 191.07082 137.4
[M+HCOO]- 253.07176 165.0
[M+CH3COO]- 267.08741 184.0
[M+Na-2H]- 229.04823 146.8
[M]+ 208.07301 145.5
[M]- 208.07411 145.5
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