CID 391720

Nsc691260

Structural Information

Molecular Formula
C11H8F2N4OS
SMILES
CN1C=NN=C1SC(C2=NC3=CC=CC=C3O2)(F)F
InChI
InChI=1S/C11H8F2N4OS/c1-17-6-14-16-10(17)19-11(12,13)9-15-7-4-2-3-5-8(7)18-9/h2-6H,1H3
InChIKey
UUQHJQVUCAKLBH-UHFFFAOYSA-N
Compound name
2-[difluoro-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.0387 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.04598 157.0
[M+Na]+ 305.02792 170.8
[M-H]- 281.03142 159.7
[M+NH4]+ 300.07252 172.2
[M+K]+ 321.00186 167.3
[M+H-H2O]+ 265.03596 148.4
[M+HCOO]- 327.03690 171.2
[M+CH3COO]- 341.05255 169.7
[M+Na-2H]- 303.01337 160.1
[M]+ 282.03815 161.9
[M]- 282.03925 161.9
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.