CID 375282

Nsc654799

Structural Information

Molecular Formula
C17H14N4O4S
SMILES
C1=CC=C(C=C1)CC2=NN=C(O2)SCC(=O)NC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H14N4O4S/c22-15(18-13-7-4-8-14(10-13)21(23)24)11-26-17-20-19-16(25-17)9-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,18,22)
InChIKey
OIBOZTRCFIAHSR-UHFFFAOYSA-N
Compound name
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.07358 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.08086 182.5
[M+Na]+ 393.06280 187.7
[M-H]- 369.06630 190.7
[M+NH4]+ 388.10740 191.0
[M+K]+ 409.03674 179.7
[M+H-H2O]+ 353.07084 176.9
[M+HCOO]- 415.07178 201.0
[M+CH3COO]- 429.08743 207.9
[M+Na-2H]- 391.04825 187.3
[M]+ 370.07303 183.8
[M]- 370.07413 183.8
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.