CID 889614

3-((3-bromobenzyl)thio)-4-methyl-4h-1,2,4-triazole

Structural Information

Molecular Formula
C10H10BrN3S
SMILES
CN1C=NN=C1SCC2=CC(=CC=C2)Br
InChI
InChI=1S/C10H10BrN3S/c1-14-7-12-13-10(14)15-6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3
InChIKey
VOVTVOCGIAIQMH-UHFFFAOYSA-N
Compound name
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

282.97787 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.98515 143.4
[M+Na]+ 305.96709 158.1
[M-H]- 281.97059 150.2
[M+NH4]+ 301.01169 162.5
[M+K]+ 321.94103 145.9
[M+H-H2O]+ 265.97513 142.9
[M+HCOO]- 327.97607 159.7
[M+CH3COO]- 341.99172 158.8
[M+Na-2H]- 303.95254 148.5
[M]+ 282.97732 165.5
[M]- 282.97842 165.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.