CID 63384013

2-bromo-5-butyl-1,3,4-thiadiazole

Structural Information

Molecular Formula
C6H9BrN2S
SMILES
CCCCC1=NN=C(S1)Br
InChI
InChI=1S/C6H9BrN2S/c1-2-3-4-5-8-9-6(7)10-5/h2-4H2,1H3
InChIKey
IWUWPHWWQYZIQL-UHFFFAOYSA-N
Compound name
2-bromo-5-butyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

219.96698 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.97426 129.9
[M+Na]+ 242.95620 144.1
[M-H]- 218.95970 134.7
[M+NH4]+ 238.00080 152.6
[M+K]+ 258.93014 133.2
[M+H-H2O]+ 202.96424 130.1
[M+HCOO]- 264.96518 146.8
[M+CH3COO]- 278.98083 183.4
[M+Na-2H]- 240.94165 135.1
[M]+ 219.96643 151.8
[M]- 219.96753 151.8
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

patents stripe