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: 2
Patents: 204.98508 Da
Monoisotopic Mass: 0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.992356	131.4
[M+Na]+	227.974298	145.7
[M-H]-	203.977804	134.7
[M+NH4]+	223.018903	152.6
[M+K]+	243.948238	136.2
[M+H-H2O]+	187.982340	130.6
[M+HCOO]-	249.983281	152.2
[M+CH3COO]-	263.998931	182.5
[M+Na-2H]-	225.959746	139.2
[M]+	204.98453142	152.8
[M]-	204.98562858	152.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe