CID 135442832

Nsc658333

Structural Information

Molecular Formula
C19H19N3O2S
SMILES
CC1=CC=CC=C1NC(=O)/C(=C(/C)\O)/C=N/C(=S)NC2=CC=CC=C2
InChI
InChI=1S/C19H19N3O2S/c1-13-8-6-7-11-17(13)22-18(24)16(14(2)23)12-20-19(25)21-15-9-4-3-5-10-15/h3-12,23H,1-2H3,(H,21,25)(H,22,24)/b16-14-,20-12+
InChIKey
WJTASNVMIXMJIH-UJCMJIBISA-N
Compound name
(Z)-3-hydroxy-N-(2-methylphenyl)-2-[(E)-phenylcarbamothioyliminomethyl]but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1198 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.12708 185.1
[M+Na]+ 376.10902 187.9
[M-H]- 352.11252 190.9
[M+NH4]+ 371.15362 196.9
[M+K]+ 392.08296 182.7
[M+H-H2O]+ 336.11706 176.2
[M+HCOO]- 398.11800 202.5
[M+CH3COO]- 412.13365 218.0
[M+Na-2H]- 374.09447 184.4
[M]+ 353.11925 183.5
[M]- 353.12035 183.5
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.