CID 131753180

3-(3,4-dihydroxyphenyl)-2-methoxypropionic acid

Structural Information

Molecular Formula
C10H12O5
SMILES
COC(CC1=CC(=C(C=C1)O)O)C(=O)O
InChI
InChI=1S/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14)
InChIKey
YNFNAIPTIVRKBR-UHFFFAOYSA-N
Compound name
3-(3,4-dihydroxyphenyl)-2-methoxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

212.06847 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07575 143.4
[M+Na]+ 235.05769 150.3
[M-H]- 211.06119 143.4
[M+NH4]+ 230.10229 160.1
[M+K]+ 251.03163 148.8
[M+H-H2O]+ 195.06573 138.0
[M+HCOO]- 257.06667 162.4
[M+CH3COO]- 271.08232 180.4
[M+Na-2H]- 233.04314 145.8
[M]+ 212.06792 144.1
[M]- 212.06902 144.1
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