CID 1499730

4-bromo-1,5-dimethyl-1h-1,2,3-triazole

Structural Information

Molecular Formula
C4H6BrN3
SMILES
CC1=C(N=NN1C)Br
InChI
InChI=1S/C4H6BrN3/c1-3-4(5)6-7-8(3)2/h1-2H3
InChIKey
TYLRPDYYHMFCFT-UHFFFAOYSA-N
Compound name
4-bromo-1,5-dimethyltriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

174.9745 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.981776 124.3
[M+Na]+ 197.963718 139.2
[M-H]- 173.967224 127.8
[M+NH4]+ 193.008323 146.8
[M+K]+ 213.937658 129.5
[M+H-H2O]+ 157.971760 123.9
[M+HCOO]- 219.972701 145.3
[M+CH3COO]- 233.988351 177.9
[M+Na-2H]- 195.949166 132.7
[M]+ 174.97395142 144.1
[M]- 174.97504858 144.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe