CID 106463424

4-bromo-5-ethynyl-1-methyl-1h-1,2,3-triazole

Structural Information

Molecular Formula
C5H4BrN3
SMILES
CN1C(=C(N=N1)Br)C#C
InChI
InChI=1S/C5H4BrN3/c1-3-4-5(6)7-8-9(4)2/h1H,2H3
InChIKey
KJJZEGBUIRMISS-UHFFFAOYSA-N
Compound name
4-bromo-5-ethynyl-1-methyltriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.95886 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.966136 120.4
[M+Na]+ 207.948078 136.0
[M-H]- 183.951584 120.5
[M+NH4]+ 202.992683 139.4
[M+K]+ 223.922018 125.6
[M+H-H2O]+ 167.956120 112.9
[M+HCOO]- 229.957061 137.5
[M+CH3COO]- 243.972711 187.5
[M+Na-2H]- 205.933526 127.3
[M]+ 184.95831142 132.5
[M]- 184.95940858 132.5
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.