CID 697450

2-(methylthio)-5-(4-nitrophenyl)-1,3,4-oxadiazole

Structural Information

Molecular Formula
C9H7N3O3S
SMILES
CSC1=NN=C(O1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O3S/c1-16-9-11-10-8(15-9)6-2-4-7(5-3-6)12(13)14/h2-5H,1H3
InChIKey
RNISQKYAJCJDHF-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-5-(4-nitrophenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

237.02081 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.02809 147.0
[M+Na]+ 260.01003 156.2
[M-H]- 236.01353 153.0
[M+NH4]+ 255.05463 162.3
[M+K]+ 275.98397 150.1
[M+H-H2O]+ 220.01807 144.0
[M+HCOO]- 282.01901 166.6
[M+CH3COO]- 296.03466 181.9
[M+Na-2H]- 257.99548 153.0
[M]+ 237.02026 149.0
[M]- 237.02136 149.0
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.