CID 45791254

15777-62-5

Structural Information

Molecular Formula
C3H4BrN3S
SMILES
CSC1=NNC(=N1)Br
InChI
InChI=1S/C3H4BrN3S/c1-8-3-5-2(4)6-7-3/h1H3,(H,5,6,7)
InChIKey
VPIIPESHRNBIQT-UHFFFAOYSA-N
Compound name
5-bromo-3-methylsulfanyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.93092 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.93820 119.9
[M+Na]+ 215.92014 134.9
[M-H]- 191.92364 122.5
[M+NH4]+ 210.96474 141.6
[M+K]+ 231.89408 123.7
[M+H-H2O]+ 175.92818 120.3
[M+HCOO]- 237.92912 135.2
[M+CH3COO]- 251.94477 175.2
[M+Na-2H]- 213.90559 126.1
[M]+ 192.93037 139.5
[M]- 192.93147 139.5
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.