CID 138040289

2243513-39-3

Structural Information

Molecular Formula
C5H8BrN3O
SMILES
CN1C(=C(N=N1)Br)COC
InChI
InChI=1S/C5H8BrN3O/c1-9-4(3-10-2)5(6)7-8-9/h3H2,1-2H3
InChIKey
NJXOZLLKWIRMQW-UHFFFAOYSA-N
Compound name
4-bromo-5-(methoxymethyl)-1-methyltriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.98508 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.99236 131.4
[M+Na]+ 227.97430 145.7
[M-H]- 203.97780 134.7
[M+NH4]+ 223.01890 152.6
[M+K]+ 243.94824 136.2
[M+H-H2O]+ 187.98234 130.6
[M+HCOO]- 249.98328 152.2
[M+CH3COO]- 263.99893 182.5
[M+Na-2H]- 225.95975 139.2
[M]+ 204.98453 152.8
[M]- 204.98563 152.8
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.