CID 12269

1-chloro-3-iodobenzene

Structural Information

Molecular Formula
C6H4ClI
SMILES
C1=CC(=CC(=C1)I)Cl
InChI
InChI=1S/C6H4ClI/c7-5-2-1-3-6(8)4-5/h1-4H
InChIKey
JMLWXCJXOYDXRN-UHFFFAOYSA-N
Compound name
1-chloro-3-iodobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

2489
Patents

237.90463 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.911906 126.0
[M+Na]+ 260.893848 129.0
[M-H]- 236.897354 122.9
[M+NH4]+ 255.938453 144.0
[M+K]+ 276.867788 131.5
[M+H-H2O]+ 220.901890 118.4
[M+HCOO]- 282.902831 141.8
[M+CH3COO]- 296.918481 179.4
[M+Na-2H]- 258.879296 122.4
[M]+ 237.90408142 124.6
[M]- 237.90517858 124.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe