CID 53388526

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

Structural Information

Molecular Formula
C3BrN3S
SMILES
C(#N)C1=NN=C(S1)Br
InChI
InChI=1S/C3BrN3S/c4-3-7-6-2(1-5)8-3
InChIKey
OIQMOCBYXIIUPS-UHFFFAOYSA-N
Compound name
5-bromo-1,3,4-thiadiazole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

188.89963 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.90691 117.5
[M+Na]+ 211.88885 134.0
[M-H]- 187.89235 121.1
[M+NH4]+ 206.93345 138.7
[M+K]+ 227.86279 124.1
[M+H-H2O]+ 171.89689 110.7
[M+HCOO]- 233.89783 134.1
[M+CH3COO]- 247.91348 132.9
[M+Na-2H]- 209.87430 124.1
[M]+ 188.89908 131.5
[M]- 188.90018 131.5
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