CID 15953916

1-phenyl-ethanone o-(5-mercapto-[1,3,4]oxadiazol-2-ylmethyl)-oxime

Structural Information

Molecular Formula
C11H11N3O2S
SMILES
C/C(=N\OCC1=NNC(=S)O1)/C2=CC=CC=C2
InChI
InChI=1S/C11H11N3O2S/c1-8(9-5-3-2-4-6-9)14-15-7-10-12-13-11(17)16-10/h2-6H,7H2,1H3,(H,13,17)/b14-8+
InChIKey
CZDDHIFGPTYEEA-RIYZIHGNSA-N
Compound name
5-[[(E)-1-phenylethylideneamino]oxymethyl]-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.0572 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06448 153.5
[M+Na]+ 272.04642 162.5
[M-H]- 248.04992 159.0
[M+NH4]+ 267.09102 168.8
[M+K]+ 288.02036 159.4
[M+H-H2O]+ 232.05446 145.6
[M+HCOO]- 294.05540 172.1
[M+CH3COO]- 308.07105 190.7
[M+Na-2H]- 270.03187 156.7
[M]+ 249.05665 156.6
[M]- 249.05775 156.6
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.