CID 60676349

1282052-33-8

Structural Information

Molecular Formula
C14H18O4
SMILES
CC1=CC(=C(C=C1)C(=O)O)OCC2CCCCO2
InChI
InChI=1S/C14H18O4/c1-10-5-6-12(14(15)16)13(8-10)18-9-11-4-2-3-7-17-11/h5-6,8,11H,2-4,7,9H2,1H3,(H,15,16)
InChIKey
ZCEDENINMACMGC-UHFFFAOYSA-N
Compound name
4-methyl-2-(oxan-2-ylmethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.12051 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.127786 156.1
[M+Na]+ 273.109728 161.0
[M-H]- 249.113234 161.5
[M+NH4]+ 268.154333 170.9
[M+K]+ 289.083668 160.0
[M+H-H2O]+ 233.117770 149.0
[M+HCOO]- 295.118711 173.8
[M+CH3COO]- 309.134361 191.2
[M+Na-2H]- 271.095176 159.1
[M]+ 250.11996142 154.9
[M]- 250.12105858 154.9
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

No patent data available for this compound.