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]+ 330.065536 170.4
[M+Na]+ 352.047478 178.6
[M-H]- 328.050984 178.2
[M+NH4]+ 347.092083 179.8
[M+K]+ 368.021418 169.6
[M+H-H2O]+ 312.055520 165.0
[M+HCOO]- 374.056461 189.5
[M+CH3COO]- 388.072111 200.9
[M+Na-2H]- 350.032926 176.7
[M]+ 329.05771142 170.9
[M]- 329.05880858 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.