CID 55133350

2-[(oxan-4-yloxy)methyl]benzoic acid

Structural Information

Molecular Formula
C13H16O4
SMILES
C1COCCC1OCC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C13H16O4/c14-13(15)12-4-2-1-3-10(12)9-17-11-5-7-16-8-6-11/h1-4,11H,5-9H2,(H,14,15)
InChIKey
UNKIPPGRAUVJET-UHFFFAOYSA-N
Compound name
2-(oxan-4-yloxymethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

236.10486 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 151.7
[M+Na]+ 259.09408 156.0
[M-H]- 235.09758 156.9
[M+NH4]+ 254.13868 166.7
[M+K]+ 275.06802 155.3
[M+H-H2O]+ 219.10212 144.5
[M+HCOO]- 281.10306 169.8
[M+CH3COO]- 295.11871 187.0
[M+Na-2H]- 257.07953 155.9
[M]+ 236.10431 149.8
[M]- 236.10541 149.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe