CID 2801329

2-chloro-4-iodotoluene

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)I)Cl

InChI

InChI=1S/C7H6ClI/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3

InChIKey

PJYASWQMTNNSSL-UHFFFAOYSA-N

Compound name

2-chloro-4-iodo-1-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 269
Patents: 251.92027 Da
Monoisotopic Mass: 3.6
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]+	252.92755	130.6
[M+Na]+	274.90949	138.4
[M+NH4]+	269.95409	136.7
[M+K]+	290.88343	133.9
[M-H]-	250.91299	127.8
[M+Na-2H]-	272.89494	126.9
[M]+	251.91972	130.3
[M]-	251.92082	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe