CID 5374688

4,4'-stilbenedicarboxylic acid

Structural Information

Molecular Formula

C₁₆H₁₂O₄

SMILES

C1=CC(=CC=C1/C=C/C2=CC=C(C=C2)C(=O)O)C(=O)O

InChI

InChI=1S/C16H12O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H,17,18)(H,19,20)/b2-1+

InChIKey

SBBQDUFLZGOASY-OWOJBTEDSA-N

Compound name

4-[(E)-2-(4-carboxyphenyl)ethenyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4338
Patents: 268.07355 Da
Monoisotopic Mass: 3.2
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]+	269.08083	158.9
[M+Na]+	291.06277	165.7
[M-H]-	267.06627	163.2
[M+NH4]+	286.10737	173.5
[M+K]+	307.03671	161.3
[M+H-H2O]+	251.07081	151.9
[M+HCOO]-	313.07175	179.1
[M+CH3COO]-	327.08740	192.3
[M+Na-2H]-	289.04822	161.2
[M]+	268.07300	158.1
[M]-	268.07410	158.1

Literature stripe

literature stripe

Patent stripe

patents stripe