CID 62898398

4-(4-bromo-2-chlorophenyl)-3-sulfanyl-4,5-dihydro-1h-1,2,4-triazol-5-one

Structural Information

Molecular Formula
C8H5BrClN3OS
SMILES
C1=CC(=C(C=C1Br)Cl)N2C(=O)NNC2=S
InChI
InChI=1S/C8H5BrClN3OS/c9-4-1-2-6(5(10)3-4)13-7(14)11-12-8(13)15/h1-3H,(H,11,14)(H,12,15)
InChIKey
XPCMMWXVBMLSRX-UHFFFAOYSA-N
Compound name
4-(4-bromo-2-chlorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.90253 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.90981 150.4
[M+Na]+ 327.89175 155.3
[M+NH4]+ 322.93635 154.2
[M+K]+ 343.86569 155.0
[M-H]- 303.89525 150.1
[M+Na-2H]- 325.87720 153.4
[M]+ 304.90198 150.3
[M]- 304.90308 150.3
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

No patent data available for this compound.