CID 5374732

88623-81-8

Structural Information

Molecular Formula

C₁₃H₁₂O₆

SMILES

CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)O)OC(=O)C

InChI

InChI=1S/C13H12O6/c1-8(14)18-11-5-3-10(4-6-13(16)17)7-12(11)19-9(2)15/h3-7H,1-2H3,(H,16,17)/b6-4+

InChIKey

ZDIYGBWFISUTHI-GQCTYLIASA-N

Compound name

(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 117
Patents: 264.0634 Da
Monoisotopic Mass: 1.4
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]+	265.070676	154.2
[M+Na]+	287.052618	161.5
[M-H]-	263.056124	156.8
[M+NH4]+	282.097223	170.1
[M+K]+	303.026558	160.4
[M+H-H2O]+	247.060660	148.1
[M+HCOO]-	309.061601	175.1
[M+CH3COO]-	323.077251	192.9
[M+Na-2H]-	285.038066	155.2
[M]+	264.06285142	158.3
[M]-	264.06394858	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe