CID 84036935

5-bromo-3-cyclobutyl-1-methyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C7H10BrN3
SMILES
CN1C(=NC(=N1)C2CCC2)Br
InChI
InChI=1S/C7H10BrN3/c1-11-7(8)9-6(10-11)5-3-2-4-5/h5H,2-4H2,1H3
InChIKey
GMOOCBZTZWTWBD-UHFFFAOYSA-N
Compound name
5-bromo-3-cyclobutyl-1-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.00581 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.013086 128.1
[M+Na]+ 237.995028 139.9
[M-H]- 213.998534 133.9
[M+NH4]+ 233.039633 142.8
[M+K]+ 253.968968 132.8
[M+H-H2O]+ 198.003070 122.7
[M+HCOO]- 260.004011 146.7
[M+CH3COO]- 274.019661 187.7
[M+Na-2H]- 235.980476 135.0
[M]+ 215.00526142 153.8
[M]- 215.00635858 153.8
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.