CID 25270497

5-(5-bromopyridin-2-yl)-4-methyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C8H7BrN4S
SMILES
CN1C(=NNC1=S)C2=NC=C(C=C2)Br
InChI
InChI=1S/C8H7BrN4S/c1-13-7(11-12-8(13)14)6-3-2-5(9)4-10-6/h2-4H,1H3,(H,12,14)
InChIKey
HSBOBINVZDUXFY-UHFFFAOYSA-N
Compound name
3-(5-bromo-2-pyridinyl)-4-methyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

269.9575 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.964776 137.8
[M+Na]+ 292.946718 154.0
[M-H]- 268.950224 142.7
[M+NH4]+ 287.991323 155.7
[M+K]+ 308.920658 140.5
[M+H-H2O]+ 252.954760 137.7
[M+HCOO]- 314.955701 152.2
[M+CH3COO]- 328.971351 153.0
[M+Na-2H]- 290.932166 142.6
[M]+ 269.95695142 157.6
[M]- 269.95804858 157.6
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

patents stripe