CID 82011

4-oxo-4-pyren-1-yl-butyric acid

Structural Information

Molecular Formula

C₂₀H₁₄O₃

SMILES

C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C(=O)CCC(=O)O

InChI

InChI=1S/C20H14O3/c21-17(10-11-18(22)23)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)20(14)19(12)13/h1-9H,10-11H2,(H,22,23)

InChIKey

AAJQTWWVKREOQP-UHFFFAOYSA-N

Compound name

4-oxo-4-pyren-1-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 78
Patents: 302.0943 Da
Monoisotopic Mass: 4.1
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]+	303.10158	168.9
[M+Na]+	325.08352	176.9
[M-H]-	301.08702	172.6
[M+NH4]+	320.12812	186.4
[M+K]+	341.05746	171.6
[M+H-H2O]+	285.09156	161.1
[M+HCOO]-	347.09250	186.2
[M+CH3COO]-	361.10815	179.9
[M+Na-2H]-	323.06897	176.3
[M]+	302.09375	173.2
[M]-	302.09485	173.2

Literature stripe

literature stripe

Patent stripe

patents stripe