CID 57574549

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

Structural Information

Molecular Formula
C4H6BrN3
SMILES
CC1=NN(N=C1Br)C
InChI
InChI=1S/C4H6BrN3/c1-3-4(5)7-8(2)6-3/h1-2H3
InChIKey
FFQGJCDYFLYVPU-UHFFFAOYSA-N
Compound name
4-bromo-2,5-dimethyltriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

174.9745 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.98178 124.3
[M+Na]+ 197.96372 139.2
[M-H]- 173.96722 127.8
[M+NH4]+ 193.00832 146.8
[M+K]+ 213.93766 129.5
[M+H-H2O]+ 157.97176 123.9
[M+HCOO]- 219.97270 145.3
[M+CH3COO]- 233.98835 177.9
[M+Na-2H]- 195.94917 132.7
[M]+ 174.97395 144.1
[M]- 174.97505 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

No literature data available for this compound.

Patent stripe

patents stripe