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]+ 185.96614 120.4
[M+Na]+ 207.94808 136.0
[M-H]- 183.95158 120.5
[M+NH4]+ 202.99268 139.4
[M+K]+ 223.92202 125.6
[M+H-H2O]+ 167.95612 112.9
[M+HCOO]- 229.95706 137.5
[M+CH3COO]- 243.97271 187.5
[M+Na-2H]- 205.93353 127.3
[M]+ 184.95831 132.5
[M]- 184.95941 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.