CID 141766

33184-48-4

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

ZIOGCIPQDRCAKY-UHFFFAOYSA-N

Compound name

4-chloro-2-iodo-1-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 126
Patents: 251.92027 Da
Monoisotopic Mass: 4.1
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	129.6
[M+Na]+	274.90949	133.1
[M-H]-	250.91299	126.7
[M+NH4]+	269.95409	147.4
[M+K]+	290.88343	135.4
[M+H-H2O]+	234.91753	122.1
[M+HCOO]-	296.91847	145.1
[M+CH3COO]-	310.93412	183.3
[M+Na-2H]-	272.89494	124.9
[M]+	251.91972	128.9
[M]-	251.92082	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe