CID 97581

1-chloromethylpyrene

Structural Information

Molecular Formula

C₁₇H₁₁Cl

SMILES

C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCl

InChI

InChI=1S/C17H11Cl/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H,10H2

InChIKey

MVNXSXOJYGSNQZ-UHFFFAOYSA-N

Compound name

1-(chloromethyl)pyrene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 98
Patents: 250.05493 Da
Monoisotopic Mass: 5.4
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]+	251.06221	153.4
[M+Na]+	273.04415	164.8
[M-H]-	249.04765	158.6
[M+NH4]+	268.08875	175.3
[M+K]+	289.01809	157.4
[M+H-H2O]+	233.05219	146.7
[M+HCOO]-	295.05313	170.0
[M+CH3COO]-	309.06878	166.7
[M+Na-2H]-	271.02960	164.4
[M]+	250.05438	159.1
[M]-	250.05548	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe