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]+ 295.985146 147.2
[M+Na]+ 317.967088 162.2
[M-H]- 293.970594 152.8
[M+NH4]+ 313.011693 165.2
[M+K]+ 333.941028 147.6
[M+H-H2O]+ 277.975130 146.9
[M+HCOO]- 339.976071 161.9
[M+CH3COO]- 353.991721 161.7
[M+Na-2H]- 315.952536 150.5
[M]+ 294.97732142 166.8
[M]- 294.97841858 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.