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

10
Patents

308.91125 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.91853 124.0
[M+Na]+ 331.90047 135.4
[M-H]- 307.90397 131.2
[M+NH4]+ 326.94507 137.5
[M+K]+ 347.87441 124.9
[M+H-H2O]+ 291.90851 129.2
[M+HCOO]- 353.90945 138.0
[M+CH3COO]- 367.92510 205.4
[M+Na-2H]- 329.88592 133.2
[M]+ 308.91070 165.5
[M]- 308.91180 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