CID 130118737

Tert-butyl n-[(3-bromo-1h-1,2,4-triazol-5-yl)methyl]carbamate

Structural Information

Molecular Formula
C8H13BrN4O2
SMILES
CC(C)(C)OC(=O)NCC1=NC(=NN1)Br
InChI
InChI=1S/C8H13BrN4O2/c1-8(2,3)15-7(14)10-4-5-11-6(9)13-12-5/h4H2,1-3H3,(H,10,14)(H,11,12,13)
InChIKey
MWEQOYZNZAOSSK-UHFFFAOYSA-N
Compound name
tert-butyl N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.0222 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.02948 153.5
[M+Na]+ 299.01142 164.4
[M-H]- 275.01492 155.2
[M+NH4]+ 294.05602 170.6
[M+K]+ 314.98536 153.7
[M+H-H2O]+ 259.01946 151.8
[M+HCOO]- 321.02040 170.6
[M+CH3COO]- 335.03605 192.2
[M+Na-2H]- 296.99687 159.7
[M]+ 276.02165 172.2
[M]- 276.02275 172.2
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.