CID 25226705

Chembl517091

Structural Information

Molecular Formula
C16H12N4O3S2
SMILES
C1=CC=C(C=C1)C2=C(SN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C16H12N4O3S2/c21-14(17-12-8-4-5-9-13(12)20(22)23)10-24-16-15(18-19-25-16)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,21)
InChIKey
YXKOPUFAIUHLSE-UHFFFAOYSA-N
Compound name
N-(2-nitrophenyl)-2-(4-phenylthiadiazol-5-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.0351 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.04238 179.0
[M+Na]+ 395.02432 184.9
[M-H]- 371.02782 186.2
[M+NH4]+ 390.06892 189.1
[M+K]+ 410.99826 174.2
[M+H-H2O]+ 355.03236 174.3
[M+HCOO]- 417.03330 193.1
[M+CH3COO]- 431.04895 206.9
[M+Na-2H]- 393.00977 182.5
[M]+ 372.03455 178.6
[M]- 372.03565 178.6
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

No patent data available for this compound.