CID 66545097

Tert-butyl 4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate

Structural Information

Molecular Formula
C11H17BrN4O2S
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NN=C(S2)Br
InChI
InChI=1S/C11H17BrN4O2S/c1-11(2,3)18-10(17)16-6-4-15(5-7-16)9-14-13-8(12)19-9/h4-7H2,1-3H3
InChIKey
GKJZEXJCXOOROI-UHFFFAOYSA-N
Compound name
tert-butyl 4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

42
Patents

348.02557 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.03285 163.7
[M+Na]+ 371.01479 174.9
[M-H]- 347.01829 168.3
[M+NH4]+ 366.05939 178.6
[M+K]+ 386.98873 164.3
[M+H-H2O]+ 331.02283 162.9
[M+HCOO]- 393.02377 172.4
[M+CH3COO]- 407.03942 202.5
[M+Na-2H]- 369.00024 165.4
[M]+ 348.02502 183.1
[M]- 348.02612 183.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe