CID 54188671

2-(4-formyl-3,5-dimethylphenoxy)acetic acid

Structural Information

Molecular Formula
C11H12O4
SMILES
CC1=CC(=CC(=C1C=O)C)OCC(=O)O
InChI
InChI=1S/C11H12O4/c1-7-3-9(15-6-11(13)14)4-8(2)10(7)5-12/h3-5H,6H2,1-2H3,(H,13,14)
InChIKey
PGYIPBFYORRVNF-UHFFFAOYSA-N
Compound name
2-(4-formyl-3,5-dimethylphenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

208.07356 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.080836 141.3
[M+Na]+ 231.062778 150.4
[M-H]- 207.066284 144.4
[M+NH4]+ 226.107383 160.1
[M+K]+ 247.036718 148.7
[M+H-H2O]+ 191.070820 135.9
[M+HCOO]- 253.071761 164.1
[M+CH3COO]- 267.087411 185.6
[M+Na-2H]- 229.048226 144.9
[M]+ 208.07301142 145.1
[M]- 208.07410858 145.1
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