CID 9543348

7,8-dihydropyrene-7-carboxylate

Structural Information

Molecular Formula

C₁₇H₁₂O₂

SMILES

C1C(C=C2C=CC3=CC=CC4=C3C2=C1C=C4)C(=O)O

InChI

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

InChIKey

BGDJGAAPLUVPMU-UHFFFAOYSA-N

Compound name

1,2-dihydropyrene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
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]+	249.090996	153.0
[M+Na]+	271.072938	161.8
[M-H]-	247.076444	156.9
[M+NH4]+	266.117543	173.0
[M+K]+	287.046878	156.5
[M+H-H2O]+	231.080980	145.9
[M+HCOO]-	293.081921	170.7
[M+CH3COO]-	307.097571	165.2
[M+Na-2H]-	269.058386	162.2
[M]+	248.08317142	154.8
[M]-	248.08426858	154.8

Literature stripe

literature stripe

Patent stripe

patents stripe