CID 391718

Nsc691258

Structural Information

Molecular Formula
C12H9F2N3OS
SMILES
CN1C=CN=C1SC(C2=NC3=CC=CC=C3O2)(F)F
InChI
InChI=1S/C12H9F2N3OS/c1-17-7-6-15-11(17)19-12(13,14)10-16-8-4-2-3-5-9(8)18-10/h2-7H,1H3
InChIKey
AHRGVPMJJOFONL-UHFFFAOYSA-N
Compound name
2-[difluoro-(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.04343 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.05071 157.3
[M+Na]+ 304.03265 170.7
[M-H]- 280.03615 161.2
[M+NH4]+ 299.07725 174.0
[M+K]+ 320.00659 167.2
[M+H-H2O]+ 264.04069 149.3
[M+HCOO]- 326.04163 172.6
[M+CH3COO]- 340.05728 170.4
[M+Na-2H]- 302.01810 160.3
[M]+ 281.04288 162.1
[M]- 281.04398 162.1
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.