CID 391721

Nsc691261

Structural Information

Molecular Formula
C10H7F2N5OS
SMILES
CN1C(=NN=N1)SC(C2=NC3=CC=CC=C3O2)(F)F
InChI
InChI=1S/C10H7F2N5OS/c1-17-9(14-15-16-17)19-10(11,12)8-13-6-4-2-3-5-7(6)18-8/h2-5H,1H3
InChIKey
SRYYCBMUQSFIOA-UHFFFAOYSA-N
Compound name
2-[difluoro-(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.03394 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.04122 156.8
[M+Na]+ 306.02316 171.1
[M-H]- 282.02666 158.4
[M+NH4]+ 301.06776 170.6
[M+K]+ 321.99710 167.6
[M+H-H2O]+ 266.03120 147.8
[M+HCOO]- 328.03214 170.0
[M+CH3COO]- 342.04779 169.2
[M+Na-2H]- 304.00861 160.0
[M]+ 283.03339 161.8
[M]- 283.03449 161.8
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.