CID 60645617

3-{[(2-bromophenyl)methyl]sulfanyl}-4-methyl-4,5-dihydro-1h-1,2,4-triazol-5-one

Structural Information

Molecular Formula
C10H10BrN3OS
SMILES
CN1C(=O)NN=C1SCC2=CC=CC=C2Br
InChI
InChI=1S/C10H10BrN3OS/c1-14-9(15)12-13-10(14)16-6-7-4-2-3-5-8(7)11/h2-5H,6H2,1H3,(H,12,15)
InChIKey
NCXWOTDMCALCMQ-UHFFFAOYSA-N
Compound name
3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.9728 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.98008 146.6
[M+Na]+ 321.96202 161.5
[M-H]- 297.96552 152.3
[M+NH4]+ 317.00662 164.4
[M+K]+ 337.93596 148.2
[M+H-H2O]+ 281.97006 146.3
[M+HCOO]- 343.97100 161.6
[M+CH3COO]- 357.98665 161.3
[M+Na-2H]- 319.94747 150.5
[M]+ 298.97225 167.8
[M]- 298.97335 167.8
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.