CID 84806616

4-bromo-1-methyl-1h-1,2,3-triazole-5-sulfonyl chloride

Structural Information

Molecular Formula
C3H3BrClN3O2S
SMILES
CN1C(=C(N=N1)Br)S(=O)(=O)Cl
InChI
InChI=1S/C3H3BrClN3O2S/c1-8-3(11(5,9)10)2(4)6-7-8/h1H3
InChIKey
VHYXGVXXJULRJF-UHFFFAOYSA-N
Compound name
5-bromo-3-methyltriazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.88177 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.88905 130.6
[M+Na]+ 281.87099 147.8
[M-H]- 257.87449 135.1
[M+NH4]+ 276.91559 151.3
[M+K]+ 297.84493 135.7
[M+H-H2O]+ 241.87903 131.7
[M+HCOO]- 303.87997 141.9
[M+CH3COO]- 317.89562 184.7
[M+Na-2H]- 279.85644 137.0
[M]+ 258.88122 154.3
[M]- 258.88232 154.3
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.