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]+ 250.064476 153.5
[M+Na]+ 272.046418 162.5
[M-H]- 248.049924 159.0
[M+NH4]+ 267.091023 168.8
[M+K]+ 288.020358 159.4
[M+H-H2O]+ 232.054460 145.6
[M+HCOO]- 294.055401 172.1
[M+CH3COO]- 308.071051 190.7
[M+Na-2H]- 270.031866 156.7
[M]+ 249.05665142 156.6
[M]- 249.05774858 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.