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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.01858 149.0
[M+Na]+ 284.00052 161.5
[M-H]- 260.00402 152.1
[M+NH4]+ 279.04512 167.8
[M+K]+ 299.97446 152.0
[M+H-H2O]+ 244.00856 148.1
[M+HCOO]- 306.00950 166.8
[M+CH3COO]- 320.02515 190.7
[M+Na-2H]- 281.98597 155.4
[M]+ 261.01075 170.5
[M]- 261.01185 170.5
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.