CID 3004835

Nsc659953

Structural Information

Molecular Formula
C14H13N3O3S
SMILES
CC(=O)/C(=C\N1CC(=O)NC1=S)/C(=O)NC2=CC=CC=C2
InChI
InChI=1S/C14H13N3O3S/c1-9(18)11(7-17-8-12(19)16-14(17)21)13(20)15-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,20)(H,16,19,21)/b11-7+
InChIKey
NHRDLBFDEGNFMQ-YRNVUSSQSA-N
Compound name
(2E)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.06775 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.07503 169.9
[M+Na]+ 326.05697 175.5
[M-H]- 302.06047 172.6
[M+NH4]+ 321.10157 183.0
[M+K]+ 342.03091 170.5
[M+H-H2O]+ 286.06501 162.3
[M+HCOO]- 348.06595 182.6
[M+CH3COO]- 362.08160 200.0
[M+Na-2H]- 324.04242 166.4
[M]+ 303.06720 167.4
[M]- 303.06830 167.4
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.