CID 66545099

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

Structural Information

Molecular Formula
C7H11BrN4S
SMILES
C1CNCCN(C1)C2=NN=C(S2)Br
InChI
InChI=1S/C7H11BrN4S/c8-6-10-11-7(13-6)12-4-1-2-9-3-5-12/h9H,1-5H2
InChIKey
OIMOFEIMUFTFCL-UHFFFAOYSA-N
Compound name
2-bromo-5-(1,4-diazepan-1-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.98877 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.99605 140.7
[M+Na]+ 284.97799 141.4
[M+NH4]+ 280.02259 144.4
[M+K]+ 300.95193 143.2
[M-H]- 260.98149 140.2
[M+Na-2H]- 282.96344 143.2
[M]+ 261.98822 139.7
[M]- 261.98932 139.7
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.