CID 13159398

1-chloro-2-(iodomethyl)benzene

Structural Information

Molecular Formula
C7H6ClI
SMILES
C1=CC=C(C(=C1)CI)Cl
InChI
InChI=1S/C7H6ClI/c8-7-4-2-1-3-6(7)5-9/h1-4H,5H2
InChIKey
KPCFYZMYRPRRND-UHFFFAOYSA-N
Compound name
1-chloro-2-(iodomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

251.92027 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.927546 131.0
[M+Na]+ 274.909488 133.6
[M-H]- 250.912994 127.7
[M+NH4]+ 269.954093 148.5
[M+K]+ 290.883428 135.9
[M+H-H2O]+ 234.917530 123.2
[M+HCOO]- 296.918471 146.5
[M+CH3COO]- 310.934121 182.3
[M+Na-2H]- 272.894936 126.9
[M]+ 251.91972142 130.0
[M]- 251.92081858 130.0
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