CID 59138043

4-bromo-5-(bromomethyl)-2-methyl-2h-1,2,3-triazole

Structural Information

Molecular Formula
C4H5Br2N3
SMILES
CN1N=C(C(=N1)Br)CBr
InChI
InChI=1S/C4H5Br2N3/c1-9-7-3(2-5)4(6)8-9/h2H2,1H3
InChIKey
FYBZVXPUWVZDCA-UHFFFAOYSA-N
Compound name
4-bromo-5-(bromomethyl)-2-methyltriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

252.88503 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.89231 125.1
[M+Na]+ 275.87425 138.7
[M-H]- 251.87775 129.8
[M+NH4]+ 270.91885 144.8
[M+K]+ 291.84819 124.3
[M+H-H2O]+ 235.88229 133.1
[M+HCOO]- 297.88323 141.3
[M+CH3COO]- 311.89888 196.6
[M+Na-2H]- 273.85970 133.6
[M]+ 252.88448 160.2
[M]- 252.88558 160.2
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