CID 719740

5-(4-bromophenyl)-4-(prop-2-en-1-yl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C11H10BrN3S
SMILES
C=CCN1C(=NNC1=S)C2=CC=C(C=C2)Br
InChI
InChI=1S/C11H10BrN3S/c1-2-7-15-10(13-14-11(15)16)8-3-5-9(12)6-4-8/h2-6H,1,7H2,(H,14,16)
InChIKey
KHZQHKVTLFISSN-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.97787 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.98515 147.2
[M+Na]+ 317.96709 162.2
[M-H]- 293.97059 152.8
[M+NH4]+ 313.01169 165.2
[M+K]+ 333.94103 147.6
[M+H-H2O]+ 277.97513 146.9
[M+HCOO]- 339.97607 161.9
[M+CH3COO]- 353.99172 161.7
[M+Na-2H]- 315.95254 150.5
[M]+ 294.97732 166.8
[M]- 294.97842 166.8
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.