CID 391722

Nsc691262

Structural Information

Molecular Formula
C15H9F2N3OS
SMILES
C1=CC=C2C(=C1)NC(=N2)SC(C3=NC4=CC=CC=C4O3)(F)F
InChI
InChI=1S/C15H9F2N3OS/c16-15(17,13-18-11-7-3-4-8-12(11)21-13)22-14-19-9-5-1-2-6-10(9)20-14/h1-8H,(H,19,20)
InChIKey
SKMRXKHMAHKSLN-UHFFFAOYSA-N
Compound name
2-[1H-benzimidazol-2-ylsulfanyl(difluoro)methyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.04343 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05071 165.7
[M+Na]+ 340.03265 179.8
[M-H]- 316.03615 169.5
[M+NH4]+ 335.07725 181.2
[M+K]+ 356.00659 174.1
[M+H-H2O]+ 300.04069 157.9
[M+HCOO]- 362.04163 179.8
[M+CH3COO]- 376.05728 178.0
[M+Na-2H]- 338.01810 170.6
[M]+ 317.04288 170.3
[M]- 317.04398 170.3
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.