CID 103166579

2-bromo-5-(cyclobutylmethyl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C7H9BrN2S
SMILES
C1CC(C1)CC2=NN=C(S2)Br
InChI
InChI=1S/C7H9BrN2S/c8-7-10-9-6(11-7)4-5-2-1-3-5/h5H,1-4H2
InChIKey
CQKKLIIOYKNHFU-UHFFFAOYSA-N
Compound name
2-bromo-5-(cyclobutylmethyl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.96698 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.974256 121.4
[M+Na]+ 254.956198 132.9
[M-H]- 230.959704 128.6
[M+NH4]+ 250.000803 137.2
[M+K]+ 270.930138 125.4
[M+H-H2O]+ 214.964240 116.6
[M+HCOO]- 276.965181 136.8
[M+CH3COO]- 290.980831 187.6
[M+Na-2H]- 252.941646 126.6
[M]+ 231.96643142 148.6
[M]- 231.96752858 148.6
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.