CID 83362

Ar-e57 7-chloromethyl-12-methylbenz(a)anthracene

Structural Information

Molecular Formula

C₂₀H₁₅Cl

SMILES

CC1=C2C(=C(C3=CC=CC=C13)CCl)C=CC4=CC=CC=C42

InChI

InChI=1S/C20H15Cl/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3

InChIKey

IKWYHKBBMXJHNN-UHFFFAOYSA-N

Compound name

7-(chloromethyl)-12-methylbenzo[a]anthracene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 27
Patents: 290.08624 Da
Monoisotopic Mass: 5.8
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]+	291.09352	165.0
[M+Na]+	313.07546	177.3
[M-H]-	289.07896	171.7
[M+NH4]+	308.12006	185.1
[M+K]+	329.04940	168.8
[M+H-H2O]+	273.08350	157.8
[M+HCOO]-	335.08444	181.9
[M+CH3COO]-	349.10009	177.9
[M+Na-2H]-	311.06091	173.8
[M]+	290.08569	169.9
[M]-	290.08679	169.9

Literature stripe

literature stripe

Patent stripe

patents stripe