CID 391719

Nsc691259

Structural Information

Molecular Formula
C12H7F2N3OS
SMILES
C1=CC=C2C(=C1)N=C(O2)C(F)(F)SC3=NC=CC=N3
InChI
InChI=1S/C12H7F2N3OS/c13-12(14,19-11-15-6-3-7-16-11)10-17-8-4-1-2-5-9(8)18-10/h1-7H
InChIKey
CHKAYUQQMBQSBU-UHFFFAOYSA-N
Compound name
2-[difluoro(pyrimidin-2-ylsulfanyl)methyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.0278 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.03508 155.7
[M+Na]+ 302.01702 168.1
[M-H]- 278.02052 158.6
[M+NH4]+ 297.06162 170.0
[M+K]+ 317.99096 163.8
[M+H-H2O]+ 262.02506 146.2
[M+HCOO]- 324.02600 169.9
[M+CH3COO]- 338.04165 168.0
[M+Na-2H]- 300.00247 162.2
[M]+ 279.02725 158.8
[M]- 279.02835 158.8
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.