CID 3004795

Nsc659735

Structural Information

Molecular Formula
C17H11N3O2S
SMILES
C1C(=O)NC(=S)N1/C=C(\C#N)/C(=O)C2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C17H11N3O2S/c18-8-14(9-20-10-15(21)19-17(20)23)16(22)13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9H,10H2,(H,19,21,23)/b14-9+
InChIKey
PWDQPWXSFVZRNE-NTEUORMPSA-N
Compound name
(E)-2-(naphthalene-2-carbonyl)-3-(4-oxo-2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.0572 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.06448 182.8
[M+Na]+ 344.04642 192.9
[M-H]- 320.04992 185.2
[M+NH4]+ 339.09102 195.1
[M+K]+ 360.02036 184.4
[M+H-H2O]+ 304.05446 168.7
[M+HCOO]- 366.05540 190.9
[M+CH3COO]- 380.07105 190.5
[M+Na-2H]- 342.03187 179.9
[M]+ 321.05665 176.0
[M]- 321.05775 176.0
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.