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 157.2
[M+Na]+ 279.09917 165.2
[M-H]- 255.10267 163.1
[M+NH4]+ 274.14377 173.6
[M+K]+ 295.07311 161.7
[M+H-H2O]+ 239.10721 150.1
[M+HCOO]- 301.10815 179.3
[M+CH3COO]- 315.12380 195.1
[M+Na-2H]- 277.08462 160.5
[M]+ 256.10940 159.3
[M]- 256.11050 159.3
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.