CID 63384082

2-bromo-5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C8H3BrFN3O2S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])F)C2=NN=C(S2)Br
InChI
InChI=1S/C8H3BrFN3O2S/c9-8-12-11-7(16-8)5-2-1-4(13(14)15)3-6(5)10/h1-3H
InChIKey
NVRUSABSTYHTPM-UHFFFAOYSA-N
Compound name
2-bromo-5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.91135 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.91863 145.4
[M+Na]+ 325.90057 159.2
[M-H]- 301.90407 152.6
[M+NH4]+ 320.94517 163.7
[M+K]+ 341.87451 143.3
[M+H-H2O]+ 285.90861 148.0
[M+HCOO]- 347.90955 163.0
[M+CH3COO]- 361.92520 190.5
[M+Na-2H]- 323.88602 151.8
[M]+ 302.91080 164.2
[M]- 302.91190 164.2
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.