CID 3057622

3-(2-aminophenylthiomethyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C9H9N3OS
SMILES
C1=CC=C(C(=C1)N)SCC2=NOC=N2
InChI
InChI=1S/C9H9N3OS/c10-7-3-1-2-4-8(7)14-5-9-11-6-13-12-9/h1-4,6H,5,10H2
InChIKey
PECMZEOYSREQQN-UHFFFAOYSA-N
Compound name
2-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

207.04663 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.05391 142.0
[M+Na]+ 230.03585 154.7
[M+NH4]+ 225.08045 150.4
[M+K]+ 246.00979 148.5
[M-H]- 206.03935 146.7
[M+Na-2H]- 228.02130 149.3
[M]+ 207.04608 145.5
[M]- 207.04718 145.5
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

patents stripe