CID 113065

2,5-bis(tribromomethyl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C4Br6N2S
SMILES
C1(=NN=C(S1)C(Br)(Br)Br)C(Br)(Br)Br
InChI
InChI=1S/C4Br6N2S/c5-3(6,7)1-11-12-2(13-1)4(8,9)10
InChIKey
PFIQGSKJYVDGCX-UHFFFAOYSA-N
Compound name
2,5-bis(tribromomethyl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

581.4882 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.49548 178.4
[M+Na]+ 604.47742 188.8
[M-H]- 580.48092 182.4
[M+NH4]+ 599.52202 184.6
[M+K]+ 620.45136 177.9
[M+H-H2O]+ 564.48546 192.8
[M+HCOO]- 626.48640 180.8
[M+CH3COO]- 640.50205 250.0
[M+Na-2H]- 602.46287 177.2
[M]+ 581.48765 199.5
[M]- 581.48875 199.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe