CID 7017414

4-[(2,6-dimethylphenoxy)methyl]benzoic acid

Structural Information

Molecular Formula
C16H16O3
SMILES
CC1=C(C(=CC=C1)C)OCC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C16H16O3/c1-11-4-3-5-12(2)15(11)19-10-13-6-8-14(9-7-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKey
BESKEYBHECGTNW-UHFFFAOYSA-N
Compound name
4-[(2,6-dimethylphenoxy)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.10995 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11723 158.3
[M+Na]+ 279.09917 172.8
[M+NH4]+ 274.14377 166.2
[M+K]+ 295.07311 165.7
[M-H]- 255.10267 162.1
[M+Na-2H]- 277.08462 166.5
[M]+ 256.10940 161.5
[M]- 256.11050 161.5
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.