CID 67612005

5-iodoisothiazole

Structural Information

Molecular Formula
C3H2INS
SMILES
C1=C(SN=C1)I
InChI
InChI=1S/C3H2INS/c4-3-1-2-5-6-3/h1-2H
InChIKey
IENVYPZXMHMGLD-UHFFFAOYSA-N
Compound name
5-iodo-1,2-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

210.89526 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.90254 121.4
[M+Na]+ 233.88448 124.7
[M-H]- 209.88798 117.7
[M+NH4]+ 228.92908 140.6
[M+K]+ 249.85842 129.3
[M+H-H2O]+ 193.89252 112.7
[M+HCOO]- 255.89346 137.1
[M+CH3COO]- 269.90911 172.5
[M+Na-2H]- 231.86993 114.4
[M]+ 210.89471 120.3
[M]- 210.89581 120.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe