CID 14534452

1-ethyl-3-iodobenzene

Structural Information

Molecular Formula
C8H9I
SMILES
CCC1=CC(=CC=C1)I
InChI
InChI=1S/C8H9I/c1-2-7-4-3-5-8(9)6-7/h3-6H,2H2,1H3
InChIKey
XSMZGZMBNXKCBW-UHFFFAOYSA-N
Compound name
1-ethyl-3-iodobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

365
Patents

231.9749 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.98218 131.4
[M+Na]+ 254.96412 132.9
[M-H]- 230.96762 128.3
[M+NH4]+ 250.00872 148.9
[M+K]+ 270.93806 136.9
[M+H-H2O]+ 214.97216 122.8
[M+HCOO]- 276.97310 150.9
[M+CH3COO]- 290.98875 181.5
[M+Na-2H]- 252.94957 127.0
[M]+ 231.97435 128.9
[M]- 231.97545 128.9
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