CID 155580645

3-bromo-1-{4-[(trifluoromethyl)sulfanyl]phenyl}-1h-1,2,4-triazole

Structural Information

Molecular Formula
C9H5BrF3N3S
SMILES
C1=CC(=CC=C1N2C=NC(=N2)Br)SC(F)(F)F
InChI
InChI=1S/C9H5BrF3N3S/c10-8-14-5-16(15-8)6-1-3-7(4-2-6)17-9(11,12)13/h1-5H
InChIKey
OMKNCEXTTITZGP-UHFFFAOYSA-N
Compound name
3-bromo-1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

322.93396 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.94124 151.6
[M+Na]+ 345.92318 166.9
[M-H]- 321.92668 154.8
[M+NH4]+ 340.96778 168.9
[M+K]+ 361.89712 154.0
[M+H-H2O]+ 305.93122 148.9
[M+HCOO]- 367.93216 163.6
[M+CH3COO]- 381.94781 198.4
[M+Na-2H]- 343.90863 155.7
[M]+ 322.93341 169.6
[M]- 322.93451 169.6
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