CID 20515198

1-ethynyl-3-iodobenzene

Structural Information

Molecular Formula
C8H5I
SMILES
C#CC1=CC(=CC=C1)I
InChI
InChI=1S/C8H5I/c1-2-7-4-3-5-8(9)6-7/h1,3-6H
InChIKey
QPJKKRVELACDQV-UHFFFAOYSA-N
Compound name
1-ethynyl-3-iodobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
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 130.6
[M+Na]+ 250.93282 135.3
[M-H]- 226.93632 126.9
[M+NH4]+ 245.97742 146.2
[M+K]+ 266.90676 136.5
[M+H-H2O]+ 210.94086 116.9
[M+HCOO]- 272.94180 145.0
[M+CH3COO]- 286.95745 188.2
[M+Na-2H]- 248.91827 126.4
[M]+ 227.94305 122.8
[M]- 227.94415 122.8
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