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 142.8
[M+Na]+ 327.89175 159.8
[M-H]- 303.89525 147.8
[M+NH4]+ 322.93635 160.8
[M+K]+ 343.86569 144.0
[M+H-H2O]+ 287.89979 143.7
[M+HCOO]- 349.90073 152.6
[M+CH3COO]- 363.91638 157.7
[M+Na-2H]- 325.87720 146.3
[M]+ 304.90198 162.9
[M]- 304.90308 162.9
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.