CID 135442827

Nsc658300

Structural Information

Molecular Formula
C16H19N3O2S
SMILES
CC1=CC=CC=C1NC(=O)/C(=C(/C)\O)/C=N/C(=S)NCC=C
InChI
InChI=1S/C16H19N3O2S/c1-4-9-17-16(22)18-10-13(12(3)20)15(21)19-14-8-6-5-7-11(14)2/h4-8,10,20H,1,9H2,2-3H3,(H,17,22)(H,19,21)/b13-12-,18-10+
InChIKey
DAGYGOMDBNEGEL-IXPUNULSSA-N
Compound name
(Z)-3-hydroxy-N-(2-methylphenyl)-2-[(E)-prop-2-enylcarbamothioyliminomethyl]but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1198 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.12708 177.3
[M+Na]+ 340.10902 180.3
[M-H]- 316.11252 180.0
[M+NH4]+ 335.15362 190.9
[M+K]+ 356.08296 175.6
[M+H-H2O]+ 300.11706 169.4
[M+HCOO]- 362.11800 194.2
[M+CH3COO]- 376.13365 212.4
[M+Na-2H]- 338.09447 174.9
[M]+ 317.11925 176.2
[M]- 317.12035 176.2
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.