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

11
Patents

236.10486 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 151.7
[M+Na]+ 259.094078 156.0
[M-H]- 235.097584 156.9
[M+NH4]+ 254.138683 166.7
[M+K]+ 275.068018 155.3
[M+H-H2O]+ 219.102120 144.5
[M+HCOO]- 281.103061 169.8
[M+CH3COO]- 295.118711 187.0
[M+Na-2H]- 257.079526 155.9
[M]+ 236.10431142 149.8
[M]- 236.10540858 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