CID 9559038

331460-68-5

Structural Information

Molecular Formula
C16H13N3O5S
SMILES
C1OC2=C(O1)C=C(C(=C2)/C=N/NC(=O)CSC3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H13N3O5S/c20-16(9-25-12-4-2-1-3-5-12)18-17-8-11-6-14-15(24-10-23-14)7-13(11)19(21)22/h1-8H,9-10H2,(H,18,20)/b17-8+
InChIKey
PTDSUEDWMJMDSZ-CAOOACKPSA-N
Compound name
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylsulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.0576 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.06488 177.5
[M+Na]+ 382.04682 188.4
[M+NH4]+ 377.09142 184.3
[M+K]+ 398.02076 185.5
[M-H]- 358.05032 185.3
[M+Na-2H]- 380.03227 182.4
[M]+ 359.05705 181.4
[M]- 359.05815 181.4
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.