CID 45493723

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

Structural Information

Molecular Formula
C5H8BrN3
SMILES
CC(C)C1=NC(=NN1)Br
InChI
InChI=1S/C5H8BrN3/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H,7,8,9)
InChIKey
AKCNQAAURKMZIJ-UHFFFAOYSA-N
Compound name
3-bromo-5-propan-2-yl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

188.99016 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.99744 137.4
[M+Na]+ 211.97938 139.4
[M+NH4]+ 207.02398 141.1
[M+K]+ 227.95332 141.9
[M-H]- 187.98288 135.3
[M+Na-2H]- 209.96483 139.1
[M]+ 188.98961 135.7
[M]- 188.99071 135.7
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