CID 229764

5458-76-4

Structural Information

Molecular Formula
C11H12O6
SMILES
CC1=CC(=C(C=C1)OCC(=O)O)OCC(=O)O
InChI
InChI=1S/C11H12O6/c1-7-2-3-8(16-5-10(12)13)9(4-7)17-6-11(14)15/h2-4H,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKey
XNWHXCLJBFNQDQ-UHFFFAOYSA-N
Compound name
2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

240.06339 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.070666 148.3
[M+Na]+ 263.052608 155.4
[M-H]- 239.056114 149.5
[M+NH4]+ 258.097213 164.4
[M+K]+ 279.026548 154.5
[M+H-H2O]+ 223.060650 142.3
[M+HCOO]- 285.061591 168.9
[M+CH3COO]- 299.077241 187.2
[M+Na-2H]- 261.038056 150.9
[M]+ 240.06284142 152.0
[M]- 240.06393858 152.0
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