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 179.9
[M+Na]+ 382.04682 184.3
[M-H]- 358.05032 189.6
[M+NH4]+ 377.09142 191.6
[M+K]+ 398.02076 178.8
[M+H-H2O]+ 342.05486 176.3
[M+HCOO]- 404.05580 200.1
[M+CH3COO]- 418.07145 210.2
[M+Na-2H]- 380.03227 186.7
[M]+ 359.05705 182.4
[M]- 359.05815 182.4
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.