CID 68546025

5-iodothiophene-3-carbonitrile

Structural Information

Molecular Formula
C5H2INS
SMILES
C1=C(SC=C1C#N)I
InChI
InChI=1S/C5H2INS/c6-5-1-4(2-7)3-8-5/h1,3H
InChIKey
OHFYYYKHHMNDIV-UHFFFAOYSA-N
Compound name
5-iodothiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

234.89526 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.90254 135.9
[M+Na]+ 257.88448 141.9
[M-H]- 233.88798 134.5
[M+NH4]+ 252.92908 153.8
[M+K]+ 273.85842 144.4
[M+H-H2O]+ 217.89252 121.9
[M+HCOO]- 279.89346 149.2
[M+CH3COO]- 293.90911 190.1
[M+Na-2H]- 255.86993 128.3
[M]+ 234.89471 130.8
[M]- 234.89581 130.8
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