CID 794091

Tc aqp1 1

Structural Information

Molecular Formula

C₁₂H₁₀O₄

SMILES

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

InChI

InChI=1S/C12H10O4/c13-11(14)6-4-9-2-1-3-10(8-9)5-7-12(15)16/h1-8H,(H,13,14)(H,15,16)/b6-4+,7-5+

InChIKey

KRXUBZPHAPGHPE-YDFGWWAZSA-N

Compound name

(E)-3-[3-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 45
Patents: 218.0579 Da
Monoisotopic Mass: 2.1
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]+	219.065176	146.2
[M+Na]+	241.047118	153.0
[M-H]-	217.050624	147.1
[M+NH4]+	236.091723	163.1
[M+K]+	257.021058	149.3
[M+H-H2O]+	201.055160	140.6
[M+HCOO]-	263.056101	166.5
[M+CH3COO]-	277.071751	181.5
[M+Na-2H]-	239.032566	148.8
[M]+	218.05735142	145.4
[M]-	218.05844858	145.4

Literature stripe

literature stripe

Patent stripe

patents stripe