CID 4205041

3,5-dibromo-1-(tetrahydro-2h-pyran-2-yl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C7H9Br2N3O
SMILES
C1CCOC(C1)N2C(=NC(=N2)Br)Br
InChI
InChI=1S/C7H9Br2N3O/c8-6-10-7(9)12(11-6)5-3-1-2-4-13-5/h5H,1-4H2
InChIKey
OUOQLEMKKVUYLC-UHFFFAOYSA-N
Compound name
3,5-dibromo-1-(oxan-2-yl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

308.91125 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.91853 141.7
[M+Na]+ 331.90047 152.3
[M-H]- 307.90397 148.2
[M+NH4]+ 326.94507 157.9
[M+K]+ 347.87441 139.3
[M+H-H2O]+ 291.90851 149.4
[M+HCOO]- 353.90945 154.2
[M+CH3COO]- 367.92510 155.3
[M+Na-2H]- 329.88592 148.2
[M]+ 308.91070 174.1
[M]- 308.91180 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe