CID 99382

(iodoethynyl)benzene

Structural Information

Molecular Formula
C8H5I
SMILES
C1=CC=C(C=C1)C#CI
InChI
InChI=1S/C8H5I/c9-7-6-8-4-2-1-3-5-8/h1-5H
InChIKey
VOHWEKIUKSUIDT-UHFFFAOYSA-N
Compound name
2-iodoethynylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

131
Patents

227.9436 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.95088 132.1
[M+Na]+ 250.93282 136.1
[M-H]- 226.93632 128.0
[M+NH4]+ 245.97742 147.5
[M+K]+ 266.90676 137.2
[M+H-H2O]+ 210.94086 118.1
[M+HCOO]- 272.94180 146.5
[M+CH3COO]- 286.95745 186.7
[M+Na-2H]- 248.91827 128.4
[M]+ 227.94305 123.9
[M]- 227.94415 123.9
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