CID 11345197

1-ethynyl-2-iodobenzene

Structural Information

Molecular Formula
C8H5I
SMILES
C#CC1=CC=CC=C1I
InChI
InChI=1S/C8H5I/c1-2-7-5-3-4-6-8(7)9/h1,3-6H
InChIKey
TZZCAXOOMCXIPJ-UHFFFAOYSA-N
Compound name
1-ethynyl-2-iodobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

227.9436 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.95088 130.4
[M+Na]+ 250.93282 137.4
[M+NH4]+ 245.97742 133.0
[M+K]+ 266.90676 130.5
[M-H]- 226.93632 120.5
[M+Na-2H]- 248.91827 124.9
[M]+ 227.94305 127.1
[M]- 227.94415 127.1
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