CID 102618305

5-iodo-3-phenyl-1,2,4-thiadiazole

Structural Information

Molecular Formula
C8H5IN2S
SMILES
C1=CC=C(C=C1)C2=NSC(=N2)I
InChI
InChI=1S/C8H5IN2S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H
InChIKey
BUFPVTBMWNOOQY-UHFFFAOYSA-N
Compound name
5-iodo-3-phenyl-1,2,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.9218 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.92908 138.4
[M+Na]+ 310.91102 142.1
[M-H]- 286.91452 136.2
[M+NH4]+ 305.95562 153.4
[M+K]+ 326.88496 144.5
[M+H-H2O]+ 270.91906 127.9
[M+HCOO]- 332.92000 153.1
[M+CH3COO]- 346.93565 148.3
[M+Na-2H]- 308.89647 131.1
[M]+ 287.92125 137.5
[M]- 287.92235 137.5
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

No patent data available for this compound.