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-bromopyridin-2-yl)-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]+ 270.96478 137.8
[M+Na]+ 292.94672 154.0
[M-H]- 268.95022 142.7
[M+NH4]+ 287.99132 155.7
[M+K]+ 308.92066 140.5
[M+H-H2O]+ 252.95476 137.7
[M+HCOO]- 314.95570 152.2
[M+CH3COO]- 328.97135 153.0
[M+Na-2H]- 290.93217 142.6
[M]+ 269.95695 157.6
[M]- 269.95805 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