CID 177144620

Mfcd35435863

Structural Information

Molecular Formula
C12H19BrN4O2
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2C=NC(=N2)Br
InChI
InChI=1S/C12H19BrN4O2/c1-12(2,3)19-11(18)16-6-4-9(5-7-16)17-8-14-10(13)15-17/h8-9H,4-7H2,1-3H3
InChIKey
SBDDEBVEOPHIFC-UHFFFAOYSA-N
Compound name
tert-butyl 4-(3-bromo-1,2,4-triazol-1-yl)piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.06915 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07643 169.3
[M+Na]+ 353.05837 179.1
[M-H]- 329.06187 173.3
[M+NH4]+ 348.10297 183.9
[M+K]+ 369.03231 169.0
[M+H-H2O]+ 313.06641 167.2
[M+HCOO]- 375.06735 181.9
[M+CH3COO]- 389.08300 201.9
[M+Na-2H]- 351.04382 172.3
[M]+ 330.06860 186.6
[M]- 330.06970 186.6
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.