CID 391717

Nsc691257

Structural Information

Molecular Formula
C11H7F2N3OS
SMILES
C1=CC=C2C(=C1)N=C(O2)C(F)(F)SC3=NC=CN3
InChI
InChI=1S/C11H7F2N3OS/c12-11(13,18-10-14-5-6-15-10)9-16-7-3-1-2-4-8(7)17-9/h1-6H,(H,14,15)
InChIKey
CILHCUUDIPODTO-UHFFFAOYSA-N
Compound name
2-[difluoro(1H-imidazol-2-ylsulfanyl)methyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.0278 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.03508 151.8
[M+Na]+ 290.01702 164.3
[M-H]- 266.02052 154.1
[M+NH4]+ 285.06162 168.0
[M+K]+ 305.99096 160.3
[M+H-H2O]+ 250.02506 144.0
[M+HCOO]- 312.02600 166.0
[M+CH3COO]- 326.04165 164.3
[M+Na-2H]- 288.00247 155.7
[M]+ 267.02725 154.1
[M]- 267.02835 154.1
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.