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]+ 232.97426 121.4
[M+Na]+ 254.95620 132.9
[M-H]- 230.95970 128.6
[M+NH4]+ 250.00080 137.2
[M+K]+ 270.93014 125.4
[M+H-H2O]+ 214.96424 116.6
[M+HCOO]- 276.96518 136.8
[M+CH3COO]- 290.98083 187.6
[M+Na-2H]- 252.94165 126.6
[M]+ 231.96643 148.6
[M]- 231.96753 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.