CID 9570156

4-iodoisothiazole-5-carboxaldehyde thiosemicarbazone

Structural Information

Molecular Formula
C5H5IN4S2
SMILES
C1=NSC(=C1I)/C=N/NC(=S)N
InChI
InChI=1S/C5H5IN4S2/c6-3-1-9-12-4(3)2-8-10-5(7)11/h1-2H,(H3,7,10,11)/b8-2+
InChIKey
GPOWBSSOFMGMKT-KRXBUXKQSA-N
Compound name
[(E)-(4-iodo-1,2-thiazol-5-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.90005 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.90733 153.6
[M+Na]+ 334.88927 155.0
[M-H]- 310.89277 150.2
[M+NH4]+ 329.93387 168.3
[M+K]+ 350.86321 156.4
[M+H-H2O]+ 294.89731 142.9
[M+HCOO]- 356.89825 165.3
[M+CH3COO]- 370.91390 196.9
[M+Na-2H]- 332.87472 142.5
[M]+ 311.89950 150.4
[M]- 311.90060 150.4
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.