CID 56604410

3-bromo-5-methoxy-1-methyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C4H6BrN3O
SMILES
CN1C(=NC(=N1)Br)OC
InChI
InChI=1S/C4H6BrN3O/c1-8-4(9-2)6-3(5)7-8/h1-2H3
InChIKey
TXZONKWHJWNMDM-UHFFFAOYSA-N
Compound name
3-bromo-5-methoxy-1-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

190.96942 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.97670 126.9
[M+Na]+ 213.95864 141.5
[M-H]- 189.96214 130.3
[M+NH4]+ 209.00324 148.6
[M+K]+ 229.93258 132.3
[M+H-H2O]+ 173.96668 126.2
[M+HCOO]- 235.96762 147.9
[M+CH3COO]- 249.98327 179.7
[M+Na-2H]- 211.94409 135.1
[M]+ 190.96887 147.9
[M]- 190.96997 147.9
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