CID 395771

Nsc700590

Structural Information

Molecular Formula
C14H11F2N3OS
SMILES
CC1=CC(=NC(=N1)SC(C2=NC3=CC=CC=C3O2)(F)F)C
InChI
InChI=1S/C14H11F2N3OS/c1-8-7-9(2)18-13(17-8)21-14(15,16)12-19-10-5-3-4-6-11(10)20-12/h3-7H,1-2H3
InChIKey
XGVAKXCDSHNAMH-UHFFFAOYSA-N
Compound name
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.05908 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.06636 166.3
[M+Na]+ 330.04830 179.5
[M-H]- 306.05180 169.6
[M+NH4]+ 325.09290 180.0
[M+K]+ 346.02224 174.6
[M+H-H2O]+ 290.05634 156.8
[M+HCOO]- 352.05728 179.7
[M+CH3COO]- 366.07293 178.3
[M+Na-2H]- 328.03375 170.3
[M]+ 307.05853 170.9
[M]- 307.05963 170.9
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.