CID 130718707

3,5-dibromo-1-[(3-methyloxetan-3-yl)methyl]-1h-1,2,4-triazole

Structural Information

Molecular Formula
C7H9Br2N3O
SMILES
CC1(COC1)CN2C(=NC(=N2)Br)Br
InChI
InChI=1S/C7H9Br2N3O/c1-7(3-13-4-7)2-12-6(9)10-5(8)11-12/h2-4H2,1H3
InChIKey
OWMYKIZDQTVENA-UHFFFAOYSA-N
Compound name
3,5-dibromo-1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

308.91125 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.918526 124.0
[M+Na]+ 331.900468 135.4
[M-H]- 307.903974 131.2
[M+NH4]+ 326.945073 137.5
[M+K]+ 347.874408 124.9
[M+H-H2O]+ 291.908510 129.2
[M+HCOO]- 353.909451 138.0
[M+CH3COO]- 367.925101 205.4
[M+Na-2H]- 329.885916 133.2
[M]+ 308.91070142 165.5
[M]- 308.91179858 165.5
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