CID 57574513

942060-20-0

Structural Information

Molecular Formula
C5H8BrN3
SMILES
CC1=NN(N=C1CBr)C
InChI
InChI=1S/C5H8BrN3/c1-4-5(3-6)8-9(2)7-4/h3H2,1-2H3
InChIKey
LXXHPXXJHRBKCG-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-2,5-dimethyltriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

188.99016 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.99744 128.9
[M+Na]+ 211.97938 143.3
[M-H]- 187.98288 132.3
[M+NH4]+ 207.02398 150.8
[M+K]+ 227.95332 133.4
[M+H-H2O]+ 171.98742 128.3
[M+HCOO]- 233.98836 149.5
[M+CH3COO]- 248.00401 180.7
[M+Na-2H]- 209.96483 136.7
[M]+ 188.98961 149.0
[M]- 188.99071 149.0
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