CID 60145925

1378864-45-9

Structural Information

Molecular Formula

C₇H₄ClIN₂

SMILES

CC1=C(C(=NC=C1I)Cl)C#N

InChI

InChI=1S/C7H4ClIN2/c1-4-5(2-10)7(8)11-3-6(4)9/h3H,1H3

InChIKey

CRMWYGBBZGPZMZ-UHFFFAOYSA-N

Compound name

2-chloro-5-iodo-4-methylpyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 277.91077 Da
Monoisotopic Mass: 2.5
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]+	278.91805	135.0
[M+Na]+	300.89999	141.4
[M-H]-	276.90349	131.3
[M+NH4]+	295.94459	149.1
[M+K]+	316.87393	142.4
[M+H-H2O]+	260.90803	120.6
[M+HCOO]-	322.90897	146.6
[M+CH3COO]-	336.92462	199.1
[M+Na-2H]-	298.88544	130.4
[M]+	277.91022	130.3
[M]-	277.91132	130.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe