CID 47453862

1248942-93-9

Structural Information

Molecular Formula
C8H8BrN3OS2
SMILES
CN1C(=O)NN=C1SCC2=CC=C(S2)Br
InChI
InChI=1S/C8H8BrN3OS2/c1-12-7(13)10-11-8(12)14-4-5-2-3-6(9)15-5/h2-3H,4H2,1H3,(H,10,13)
InChIKey
RCSAYCZKRLKQSP-UHFFFAOYSA-N
Compound name
3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.92923 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.93651 138.7
[M+Na]+ 327.91845 156.7
[M-H]- 303.92195 145.8
[M+NH4]+ 322.96305 159.1
[M+K]+ 343.89239 143.5
[M+H-H2O]+ 287.92649 140.2
[M+HCOO]- 349.92743 152.0
[M+CH3COO]- 363.94308 154.9
[M+Na-2H]- 325.90390 140.6
[M]+ 304.92868 162.4
[M]- 304.92978 162.4
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.