CID 2759226

309964-23-6

Structural Information

Molecular Formula
C12H14O5
SMILES
COC1=C(C=CC(=C1)OCCCC(=O)O)C=O
InChI
InChI=1S/C12H14O5/c1-16-11-7-10(5-4-9(11)8-13)17-6-2-3-12(14)15/h4-5,7-8H,2-3,6H2,1H3,(H,14,15)
InChIKey
RHQAFYIBBWZTOI-UHFFFAOYSA-N
Compound name
4-(4-formyl-3-methoxyphenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

107
Patents

238.08412 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.09140 149.7
[M+Na]+ 261.07334 157.3
[M-H]- 237.07684 152.1
[M+NH4]+ 256.11794 166.8
[M+K]+ 277.04728 155.8
[M+H-H2O]+ 221.08138 143.5
[M+HCOO]- 283.08232 172.3
[M+CH3COO]- 297.09797 189.5
[M+Na-2H]- 259.05879 153.4
[M]+ 238.08357 154.9
[M]- 238.08467 154.9
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