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]+ 208.053906 141.0
[M+Na]+ 230.035848 150.9
[M-H]- 206.039354 146.2
[M+NH4]+ 225.080453 158.1
[M+K]+ 246.009788 148.1
[M+H-H2O]+ 190.043890 133.6
[M+HCOO]- 252.044831 160.2
[M+CH3COO]- 266.060481 154.4
[M+Na-2H]- 228.021296 145.3
[M]+ 207.04608142 143.2
[M]- 207.04717858 143.2
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

patents stripe