CID 3008366

80866-86-0

Structural Information

Molecular Formula

C₁₈H₁₆O₅

SMILES

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

InChI

InChI=1S/C18H16O5/c19-16(20)7-3-4-12-8-10-13(11-9-12)17(21)14-5-1-2-6-15(14)18(22)23/h1-2,5-6,8-11H,3-4,7H2,(H,19,20)(H,22,23)

InChIKey

PBCSZTCIOAKNOF-UHFFFAOYSA-N

Compound name

2-[4-(3-carboxypropyl)benzoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 79
Patents: 312.09976 Da
Monoisotopic Mass: 2.6
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]+	313.107036	170.5
[M+Na]+	335.088978	175.8
[M-H]-	311.092484	174.3
[M+NH4]+	330.133583	182.9
[M+K]+	351.062918	172.2
[M+H-H2O]+	295.097020	162.8
[M+HCOO]-	357.097961	189.1
[M+CH3COO]-	371.113611	202.1
[M+Na-2H]-	333.074426	170.6
[M]+	312.09921142	171.2
[M]-	312.10030858	171.2

Literature stripe

literature stripe

Patent stripe

patents stripe