CID 16729363

Chembl244868

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

252.06339 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07067 152.6
[M+Na]+ 275.05261 159.0
[M-H]- 251.05611 152.4
[M+NH4]+ 270.09721 167.5
[M+K]+ 291.02655 157.0
[M+H-H2O]+ 235.06065 146.9
[M+HCOO]- 297.06159 170.5
[M+CH3COO]- 311.07724 186.7
[M+Na-2H]- 273.03806 152.9
[M]+ 252.06284 153.3
[M]- 252.06394 153.3
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

No patent data available for this compound.