CID 3020850

3,4-diacetoxyphenylacetic acid

Structural Information

Molecular Formula
C12H12O6
SMILES
CC(=O)OC1=C(C=C(C=C1)CC(=O)O)OC(=O)C
InChI
InChI=1S/C12H12O6/c1-7(13)17-10-4-3-9(6-12(15)16)5-11(10)18-8(2)14/h3-5H,6H2,1-2H3,(H,15,16)
InChIKey
VYELVKLTNGETIC-UHFFFAOYSA-N
Compound name
2-(3,4-diacetyloxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

252.06339 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.070666 150.9
[M+Na]+ 275.052608 158.2
[M-H]- 251.056114 153.5
[M+NH4]+ 270.097213 167.2
[M+K]+ 291.026548 157.9
[M+H-H2O]+ 235.060650 144.8
[M+HCOO]- 297.061591 171.9
[M+CH3COO]- 311.077241 191.4
[M+Na-2H]- 273.038056 152.3
[M]+ 252.06284142 155.4
[M]- 252.06393858 155.4
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