CID 66545098

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

Structural Information

Molecular Formula
C12H19BrN4O2S
SMILES
CC(C)(C)OC(=O)N1CCCN(CC1)C2=NN=C(S2)Br
InChI
InChI=1S/C12H19BrN4O2S/c1-12(2,3)19-11(18)17-6-4-5-16(7-8-17)10-15-14-9(13)20-10/h4-8H2,1-3H3
InChIKey
LQQIYEAWAGAREX-UHFFFAOYSA-N
Compound name
tert-butyl 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.0412 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.04848 163.3
[M+Na]+ 385.03042 172.1
[M-H]- 361.03392 168.7
[M+NH4]+ 380.07502 176.5
[M+K]+ 401.00436 166.0
[M+H-H2O]+ 345.03846 160.1
[M+HCOO]- 407.03940 171.5
[M+CH3COO]- 421.05505 205.9
[M+Na-2H]- 383.01587 164.2
[M]+ 362.04065 178.7
[M]- 362.04175 178.7
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

No patent data available for this compound.