CID 17607740

3-(2-formylphenoxy)propanoic acid

Structural Information

Molecular Formula
C10H10O4
SMILES
C1=CC=C(C(=C1)C=O)OCCC(=O)O
InChI
InChI=1S/C10H10O4/c11-7-8-3-1-2-4-9(8)14-6-5-10(12)13/h1-4,7H,5-6H2,(H,12,13)
InChIKey
AZDHETRMCZUOPG-UHFFFAOYSA-N
Compound name
3-(2-formylphenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

194.0579 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.065176 138.5
[M+Na]+ 217.047118 146.1
[M-H]- 193.050624 140.9
[M+NH4]+ 212.091723 157.1
[M+K]+ 233.021058 144.5
[M+H-H2O]+ 177.055160 132.7
[M+HCOO]- 239.056101 161.5
[M+CH3COO]- 253.071751 180.1
[M+Na-2H]- 215.032566 143.8
[M]+ 194.05735142 141.0
[M]- 194.05844858 141.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe