CID 155858661

2580184-30-9

Structural Information

Molecular Formula
C4H5BrClN3
SMILES
CN1N=C(C(=N1)Br)CCl
InChI
InChI=1S/C4H5BrClN3/c1-9-7-3(2-6)4(5)8-9/h2H2,1H3
InChIKey
VPUBXOORODGDEH-UHFFFAOYSA-N
Compound name
4-bromo-5-(chloromethyl)-2-methyltriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.93555 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.94283 129.2
[M+Na]+ 231.92477 144.7
[M-H]- 207.92827 132.3
[M+NH4]+ 226.96937 151.0
[M+K]+ 247.89871 133.1
[M+H-H2O]+ 191.93281 128.9
[M+HCOO]- 253.93375 145.4
[M+CH3COO]- 267.94940 181.5
[M+Na-2H]- 229.91022 137.0
[M]+ 208.93500 150.2
[M]- 208.93610 150.2
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

No patent data available for this compound.