CID 135499428

Nsc659813

Structural Information

Molecular Formula
C15H17N3O2S
SMILES
C/C(=C(/C=N/C(=S)NCC=C)\C(=O)NC1=CC=CC=C1)/O
InChI
InChI=1S/C15H17N3O2S/c1-3-9-16-15(21)17-10-13(11(2)19)14(20)18-12-7-5-4-6-8-12/h3-8,10,19H,1,9H2,2H3,(H,16,21)(H,18,20)/b13-11+,17-10+
InChIKey
CPRJXMRBUWTVRX-CYEGXJDRSA-N
Compound name
(E)-3-hydroxy-N-phenyl-2-[(E)-prop-2-enylcarbamothioyliminomethyl]but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.10416 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.11144 173.2
[M+Na]+ 326.09338 175.8
[M-H]- 302.09688 175.7
[M+NH4]+ 321.13798 187.0
[M+K]+ 342.06732 171.3
[M+H-H2O]+ 286.10142 165.2
[M+HCOO]- 348.10236 190.5
[M+CH3COO]- 362.11801 208.1
[M+Na-2H]- 324.07883 172.0
[M]+ 303.10361 171.4
[M]- 303.10471 171.4
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.