CID 28503

Benzene, (2-iodoethyl)-

Structural Information

Molecular Formula
C8H9I
SMILES
C1=CC=C(C=C1)CCI
InChI
InChI=1S/C8H9I/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
KVTHPKXDLVYNCH-UHFFFAOYSA-N
Compound name
2-iodoethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1441
Patents

231.9749 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.98218 132.8
[M+Na]+ 254.96412 133.3
[M-H]- 230.96762 129.2
[M+NH4]+ 250.00872 150.0
[M+K]+ 270.93806 137.3
[M+H-H2O]+ 214.97216 123.9
[M+HCOO]- 276.97310 152.3
[M+CH3COO]- 290.98875 180.5
[M+Na-2H]- 252.94957 129.0
[M]+ 231.97435 129.9
[M]- 231.97545 129.9
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