CID 7015983

3-[(2,4-dimethylphenoxy)methyl]benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

256.10995 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.117226 157.2
[M+Na]+ 279.099168 165.2
[M-H]- 255.102674 163.1
[M+NH4]+ 274.143773 173.6
[M+K]+ 295.073108 161.7
[M+H-H2O]+ 239.107210 150.1
[M+HCOO]- 301.108151 179.3
[M+CH3COO]- 315.123801 195.1
[M+Na-2H]- 277.084616 160.5
[M]+ 256.10940142 159.3
[M]- 256.11049858 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

patents stripe