CID 969802

4-(4-methoxyphenyl)oxane-4-carboxylic acid

Structural Information

Molecular Formula
C13H16O4
SMILES
COC1=CC=C(C=C1)C2(CCOCC2)C(=O)O
InChI
InChI=1S/C13H16O4/c1-16-11-4-2-10(3-5-11)13(12(14)15)6-8-17-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)
InChIKey
HUAOQQIUUYXNFN-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

159
Patents

236.10486 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 151.9
[M+Na]+ 259.09408 157.2
[M-H]- 235.09758 157.5
[M+NH4]+ 254.13868 169.0
[M+K]+ 275.06802 156.8
[M+H-H2O]+ 219.10212 145.5
[M+HCOO]- 281.10306 170.0
[M+CH3COO]- 295.11871 186.5
[M+Na-2H]- 257.07953 157.3
[M]+ 236.10431 150.3
[M]- 236.10541 150.3
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