CID 16772068

3-(2,6-dimethylphenoxy)propanoic acid

Structural Information

Molecular Formula
C11H14O3
SMILES
CC1=C(C(=CC=C1)C)OCCC(=O)O
InChI
InChI=1S/C11H14O3/c1-8-4-3-5-9(2)11(8)14-7-6-10(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)
InChIKey
YRAOLJXHKFKYKF-UHFFFAOYSA-N
Compound name
3-(2,6-dimethylphenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

194.0943 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.101576 140.9
[M+Na]+ 217.083518 148.8
[M-H]- 193.087024 143.5
[M+NH4]+ 212.128123 160.1
[M+K]+ 233.057458 147.1
[M+H-H2O]+ 177.091560 135.3
[M+HCOO]- 239.092501 163.2
[M+CH3COO]- 253.108151 183.1
[M+Na-2H]- 215.068966 145.0
[M]+ 194.09375142 143.4
[M]- 194.09484858 143.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe