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]+ 262.996046 137.6
[M+Na]+ 284.977988 147.3
[M-H]- 260.981494 141.7
[M+NH4]+ 280.022593 153.5
[M+K]+ 300.951928 139.8
[M+H-H2O]+ 244.986030 134.6
[M+HCOO]- 306.986971 147.7
[M+CH3COO]- 321.002621 150.0
[M+Na-2H]- 282.963436 140.7
[M]+ 261.98822142 149.0
[M]- 261.98931858 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.