CID 28937766

1039931-72-0

Structural Information

Molecular Formula
C13H16O4
SMILES
COC1=CC=CC=C1C2(CCOCC2)C(=O)O
InChI
InChI=1S/C13H16O4/c1-16-11-5-3-2-4-10(11)13(12(14)15)6-8-17-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)
InChIKey
KHVYTMKXKQRQFG-UHFFFAOYSA-N
Compound name
4-(2-methoxyphenyl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
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

No patent data available for this compound.