CID 16729361

Chembl244451

Structural Information

Molecular Formula
C12H12O6
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCC(=O)O)O
InChI
InChI=1S/C12H12O6/c1-17-10-6-8(2-4-9(10)13)3-5-12(16)18-7-11(14)15/h2-6,13H,7H2,1H3,(H,14,15)/b5-3+
InChIKey
CLJRYHKOYQYYPA-HWKANZROSA-N
Compound name
2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.06339 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07067 152.0
[M+Na]+ 275.05261 159.1
[M-H]- 251.05611 153.1
[M+NH4]+ 270.09721 167.7
[M+K]+ 291.02655 157.4
[M+H-H2O]+ 235.06065 145.9
[M+HCOO]- 297.06159 172.5
[M+CH3COO]- 311.07724 188.0
[M+Na-2H]- 273.03806 154.0
[M]+ 252.06284 155.2
[M]- 252.06394 155.2
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.