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 137.6
[M+Na]+ 284.97799 147.3
[M-H]- 260.98149 141.7
[M+NH4]+ 280.02259 153.5
[M+K]+ 300.95193 139.8
[M+H-H2O]+ 244.98603 134.6
[M+HCOO]- 306.98697 147.7
[M+CH3COO]- 321.00262 150.0
[M+Na-2H]- 282.96344 140.7
[M]+ 261.98822 149.0
[M]- 261.98932 149.0
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.