CID 3033780

Brn 5990348

Structural Information

Molecular Formula
C16H11N3O3S
SMILES
C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)OCC4=NNC(=S)O4
InChI
InChI=1S/C16H11N3O3S/c23-16-19-18-14(22-16)9-20-11-7-5-10(6-8-11)15-17-12-3-1-2-4-13(12)21-15/h1-8H,9H2,(H,19,23)
InChIKey
GYBBMXSOLNGVNU-UHFFFAOYSA-N
Compound name
5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.05212 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.05940 169.9
[M+Na]+ 348.04134 183.1
[M-H]- 324.04484 179.1
[M+NH4]+ 343.08594 182.4
[M+K]+ 364.01528 179.2
[M+H-H2O]+ 308.04938 163.1
[M+HCOO]- 370.05032 187.2
[M+CH3COO]- 384.06597 182.7
[M+Na-2H]- 346.02679 172.6
[M]+ 325.05157 177.2
[M]- 325.05267 177.2
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.