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 141.0
[M+Na]+ 230.03585 150.9
[M-H]- 206.03935 146.2
[M+NH4]+ 225.08045 158.1
[M+K]+ 246.00979 148.1
[M+H-H2O]+ 190.04389 133.6
[M+HCOO]- 252.04483 160.2
[M+CH3COO]- 266.06048 154.4
[M+Na-2H]- 228.02130 145.3
[M]+ 207.04608 143.2
[M]- 207.04718 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