CID 129960697

1261479-77-9

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)I)CCl)F

InChI

InChI=1S/C7H5ClFI/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2

InChIKey

AQEQIDYJUOAAQH-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-1-fluoro-3-iodobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 269.91086 Da
Monoisotopic Mass: 3.1
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]+	270.91814	131.4
[M+Na]+	292.90008	134.9
[M-H]-	268.90358	127.2
[M+NH4]+	287.94468	148.5
[M+K]+	308.87402	136.8
[M+H-H2O]+	252.90812	122.9
[M+HCOO]-	314.90906	146.0
[M+CH3COO]-	328.92471	185.8
[M+Na-2H]-	290.88553	126.2
[M]+	269.91031	129.7
[M]-	269.91141	129.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe