CID 706758

1-(difluoromethyl)-2-[(difluoromethyl)sulfanyl]-1h-1,3-benzodiazole

Structural Information

Molecular Formula
C9H6F4N2S
SMILES
C1=CC=C2C(=C1)N=C(N2C(F)F)SC(F)F
InChI
InChI=1S/C9H6F4N2S/c10-7(11)15-6-4-2-1-3-5(6)14-9(15)16-8(12)13/h1-4,7-8H
InChIKey
NHBXPXYRTCDIEV-UHFFFAOYSA-N
Compound name
1-(difluoromethyl)-2-(difluoromethylsulfanyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.01878 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.02606 142.7
[M+Na]+ 273.00800 154.5
[M-H]- 249.01150 140.5
[M+NH4]+ 268.05260 161.1
[M+K]+ 288.98194 150.0
[M+H-H2O]+ 233.01604 132.8
[M+HCOO]- 295.01698 155.5
[M+CH3COO]- 309.03263 192.6
[M+Na-2H]- 270.99345 143.4
[M]+ 250.01823 142.5
[M]- 250.01933 142.5
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

No patent data available for this compound.