CID 165844536

2839143-83-6

Structural Information

Molecular Formula

C₈H₁₂BrN₃O₂

SMILES

CC(C)(C)OC(=O)CN1C=C(N=N1)Br

InChI

InChI=1S/C8H12BrN3O2/c1-8(2,3)14-7(13)5-12-4-6(9)10-11-12/h4H,5H2,1-3H3

InChIKey

BQWKLHWCWOHZOW-UHFFFAOYSA-N

Compound name

tert-butyl 2-(4-bromotriazol-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 261.0113 Da
Monoisotopic Mass: 1.7
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]+	262.018576	149.0
[M+Na]+	284.000518	161.5
[M-H]-	260.004024	152.1
[M+NH4]+	279.045123	167.8
[M+K]+	299.974458	152.0
[M+H-H2O]+	244.008560	148.1
[M+HCOO]-	306.009501	166.8
[M+CH3COO]-	320.025151	190.7
[M+Na-2H]-	281.985966	155.4
[M]+	261.01075142	170.5
[M]-	261.01184858	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.