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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe