CID 223918

Nsc638156

Structural Information

Molecular Formula

C₁₆H₁₂O₄

SMILES

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

InChI

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

InChIKey

VUKIGYZXHRSZFY-UHFFFAOYSA-N

Compound name

2-[(4-phenylphenyl)methylidene]propanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 268.07355 Da
Monoisotopic Mass: 4.3
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	159.3
[M+Na]+	291.06277	164.9
[M-H]-	267.06627	163.2
[M+NH4]+	286.10737	173.5
[M+K]+	307.03671	160.9
[M+H-H2O]+	251.07081	152.2
[M+HCOO]-	313.07175	178.4
[M+CH3COO]-	327.08740	192.0
[M+Na-2H]-	289.04822	161.1
[M]+	268.07300	157.4
[M]-	268.07410	157.4

Literature stripe

literature stripe

Patent stripe

patents stripe