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

0
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

literature stripe

Patent stripe

patents stripe