CID 64625078

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

Structural Information

Molecular Formula
C8H4BrN3O3S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2=NN=C(S2)Br
InChI
InChI=1S/C8H4BrN3O3S/c9-7-10-11-8(16-7)15-6-3-1-5(2-4-6)12(13)14/h1-4H
InChIKey
YRRWEDGNTPKQRI-UHFFFAOYSA-N
Compound name
2-bromo-5-(4-nitrophenoxy)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.91568 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.92296 145.4
[M+Na]+ 323.90490 158.1
[M-H]- 299.90840 153.6
[M+NH4]+ 318.94950 163.5
[M+K]+ 339.87884 143.2
[M+H-H2O]+ 283.91294 148.6
[M+HCOO]- 345.91388 164.3
[M+CH3COO]- 359.92953 188.9
[M+Na-2H]- 321.89035 153.3
[M]+ 300.91513 166.1
[M]- 300.91623 166.1
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.