CID 138039597

2241127-98-8

Structural Information

Molecular Formula
C13H21BrN4O2
SMILES
CC1=NN(C(=N1)Br)C2CCN(CC2)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H21BrN4O2/c1-9-15-11(14)18(16-9)10-5-7-17(8-6-10)12(19)20-13(2,3)4/h10H,5-8H2,1-4H3
InChIKey
WADTWUXPQMRIBO-UHFFFAOYSA-N
Compound name
tert-butyl 4-(5-bromo-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.08478 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09206 173.6
[M+Na]+ 367.07400 183.8
[M-H]- 343.07750 177.8
[M+NH4]+ 362.11860 187.9
[M+K]+ 383.04794 173.5
[M+H-H2O]+ 327.08204 171.5
[M+HCOO]- 389.08298 185.8
[M+CH3COO]- 403.09863 205.8
[M+Na-2H]- 365.05945 175.5
[M]+ 344.08423 191.6
[M]- 344.08533 191.6
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.