CID 165988198

Tert-butyl 3-(3-bromo-1h-1,2,4-triazol-1-yl)azetidine-1-carboxylate

Structural Information

Molecular Formula
C10H15BrN4O2
SMILES
CC(C)(C)OC(=O)N1CC(C1)N2C=NC(=N2)Br
InChI
InChI=1S/C10H15BrN4O2/c1-10(2,3)17-9(16)14-4-7(5-14)15-6-12-8(11)13-15/h6-7H,4-5H2,1-3H3
InChIKey
VKMWLYUTXLIEPN-UHFFFAOYSA-N
Compound name
tert-butyl 3-(3-bromo-1,2,4-triazol-1-yl)azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.03784 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.04512 152.9
[M+Na]+ 325.02706 163.2
[M-H]- 301.03056 157.4
[M+NH4]+ 320.07166 162.9
[M+K]+ 341.00100 156.6
[M+H-H2O]+ 285.03510 146.6
[M+HCOO]- 347.03604 167.3
[M+CH3COO]- 361.05169 200.5
[M+Na-2H]- 323.01251 157.5
[M]+ 302.03729 180.4
[M]- 302.03839 180.4
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.