CID 3000247

3-[(4-chloroanilino)methyl]-5-pyrazin-2-yl-1,3,4-oxadiazole-2-thione

Structural Information

Molecular Formula
C13H10ClN5OS
SMILES
C1=CC(=CC=C1NCN2C(=S)OC(=N2)C3=NC=CN=C3)Cl
InChI
InChI=1S/C13H10ClN5OS/c14-9-1-3-10(4-2-9)17-8-19-13(21)20-12(18-19)11-7-15-5-6-16-11/h1-7,17H,8H2
InChIKey
NPXVOUNOSDCOEH-UHFFFAOYSA-N
Compound name
3-[(4-chloroanilino)methyl]-5-pyrazin-2-yl-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.02945 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.03673 169.0
[M+Na]+ 342.01867 181.1
[M-H]- 318.02217 175.3
[M+NH4]+ 337.06327 179.8
[M+K]+ 357.99261 174.6
[M+H-H2O]+ 302.02671 159.5
[M+HCOO]- 364.02765 181.5
[M+CH3COO]- 378.04330 180.4
[M+Na-2H]- 340.00412 172.1
[M]+ 319.02890 173.7
[M]- 319.03000 173.7
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.