CID 487668

84249-83-2

Structural Information

Molecular Formula
C14H11N5O3S
SMILES
C1=CC(=CC=C1NCN2C(=S)OC(=N2)C3=CC=NC=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H11N5O3S/c20-19(21)12-3-1-11(2-4-12)16-9-18-14(23)22-13(17-18)10-5-7-15-8-6-10/h1-8,16H,9H2
InChIKey
MSQFAJWXSDENJN-UHFFFAOYSA-N
Compound name
3-[(4-nitroanilino)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.05826 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.06554 170.4
[M+Na]+ 352.04748 178.6
[M-H]- 328.05098 178.2
[M+NH4]+ 347.09208 179.8
[M+K]+ 368.02142 169.6
[M+H-H2O]+ 312.05552 165.0
[M+HCOO]- 374.05646 189.5
[M+CH3COO]- 388.07211 200.9
[M+Na-2H]- 350.03293 176.7
[M]+ 329.05771 170.9
[M]- 329.05881 170.9
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.