CID 9543353

7,8-dihydropyrene-8-carboxylate

Structural Information

Molecular Formula

C₁₇H₁₂O₂

SMILES

C1C=C2C=CC3=C4C2=C(C1C(=O)O)C=CC4=CC=C3

InChI

InChI=1S/C17H12O2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-8,14H,9H2,(H,18,19)

InChIKey

KJCULGPSFZKSBJ-UHFFFAOYSA-N

Compound name

1,2-dihydropyrene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 248.08372 Da
Monoisotopic Mass: 4.2
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]+	249.09100	153.0
[M+Na]+	271.07294	161.8
[M-H]-	247.07644	156.9
[M+NH4]+	266.11754	173.0
[M+K]+	287.04688	156.5
[M+H-H2O]+	231.08098	145.9
[M+HCOO]-	293.08192	170.7
[M+CH3COO]-	307.09757	165.2
[M+Na-2H]-	269.05839	162.2
[M]+	248.08317	154.8
[M]-	248.08427	154.8

Literature stripe

literature stripe

Patent stripe

patents stripe