CID 16745395

2-(2-acetyl-3-hydroxy-5-methoxyphenyl)acetic acid

Structural Information

Molecular Formula
C11H12O5
SMILES
CC(=O)C1=C(C=C(C=C1O)OC)CC(=O)O
InChI
InChI=1S/C11H12O5/c1-6(12)11-7(4-10(14)15)3-8(16-2)5-9(11)13/h3,5,13H,4H2,1-2H3,(H,14,15)
InChIKey
UYUOIPIOTPMHKV-UHFFFAOYSA-N
Compound name
2-(2-acetyl-3-hydroxy-5-methoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

224.06847 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.075746 144.9
[M+Na]+ 247.057688 153.1
[M-H]- 223.061194 146.5
[M+NH4]+ 242.102293 162.0
[M+K]+ 263.031628 151.6
[M+H-H2O]+ 207.065730 139.5
[M+HCOO]- 269.066671 165.2
[M+CH3COO]- 283.082321 186.3
[M+Na-2H]- 245.043136 146.7
[M]+ 224.06792142 147.5
[M]- 224.06901858 147.5
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

No patent data available for this compound.