CID 65645780

2-bromo-5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole

Structural Information

Molecular Formula
C9H4BrF3N2OS
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)C2=NN=C(S2)Br
InChI
InChI=1S/C9H4BrF3N2OS/c10-8-15-14-7(17-8)5-2-1-3-6(4-5)16-9(11,12)13/h1-4H
InChIKey
JOGXPTMBVJKSLR-UHFFFAOYSA-N
Compound name
2-bromo-5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.91797 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.92525 152.2
[M+Na]+ 346.90719 167.3
[M-H]- 322.91069 156.7
[M+NH4]+ 341.95179 170.7
[M+K]+ 362.88113 155.0
[M+H-H2O]+ 306.91523 149.9
[M+HCOO]- 368.91617 165.5
[M+CH3COO]- 382.93182 197.6
[M+Na-2H]- 344.89264 156.5
[M]+ 323.91742 171.0
[M]- 323.91852 171.0
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.