CID 25226897

Chembl485393

Structural Information

Molecular Formula
C17H14N4O4S2
SMILES
COC1=CC=C(C=C1)C2=C(SN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C17H14N4O4S2/c1-25-12-8-6-11(7-9-12)16-17(27-20-19-16)26-10-15(22)18-13-4-2-3-5-14(13)21(23)24/h2-9H,10H2,1H3,(H,18,22)
InChIKey
LKQFFSULSACUIR-UHFFFAOYSA-N
Compound name
2-[4-(4-methoxyphenyl)thiadiazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.04565 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.05293 186.9
[M+Na]+ 425.03487 192.7
[M-H]- 401.03837 194.2
[M+NH4]+ 420.07947 195.9
[M+K]+ 441.00881 182.3
[M+H-H2O]+ 385.04291 182.0
[M+HCOO]- 447.04385 200.7
[M+CH3COO]- 461.05950 213.0
[M+Na-2H]- 423.02032 189.8
[M]+ 402.04510 188.4
[M]- 402.04620 188.4
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.