CID 4660281

4-(4-hydroxymethyl-3-methoxyphenoxy)-butyric acid

Structural Information

Molecular Formula
C12H16O5
SMILES
COC1=C(C=CC(=C1)OCCCC(=O)O)CO
InChI
InChI=1S/C12H16O5/c1-16-11-7-10(5-4-9(11)8-13)17-6-2-3-12(14)15/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15)
InChIKey
HXOYWJCDYVODON-UHFFFAOYSA-N
Compound name
4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1634
Patents

240.09978 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.107056 151.9
[M+Na]+ 263.088998 158.6
[M-H]- 239.092504 152.8
[M+NH4]+ 258.133603 168.2
[M+K]+ 279.062938 156.9
[M+H-H2O]+ 223.097040 145.7
[M+HCOO]- 285.097981 172.7
[M+CH3COO]- 299.113631 187.8
[M+Na-2H]- 261.074446 155.0
[M]+ 240.09923142 155.8
[M]- 240.10032858 155.8
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