CID 135521386

Nsc659829

Structural Information

Molecular Formula
C23H28N4O5S
SMILES
C/C(=C(\C=N\C(=S)NCCNC1=CC(=C(C=C1)OC)OC)/C(=O)NC2=CC=CC=C2OC)/O
InChI
InChI=1S/C23H28N4O5S/c1-15(28)17(22(29)27-18-7-5-6-8-19(18)30-2)14-26-23(33)25-12-11-24-16-9-10-20(31-3)21(13-16)32-4/h5-10,13-14,24,28H,11-12H2,1-4H3,(H,25,33)(H,27,29)/b17-15-,26-14+
InChIKey
HQGMLVNFILXXDT-MLLLRUMJSA-N
Compound name
(Z)-2-[(E)-2-(3,4-dimethoxyanilino)ethylcarbamothioyliminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.17804 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.18532 213.5
[M+Na]+ 495.16726 214.2
[M-H]- 471.17076 218.7
[M+NH4]+ 490.21186 219.9
[M+K]+ 511.14120 210.8
[M+H-H2O]+ 455.17530 202.9
[M+HCOO]- 517.17624 230.9
[M+CH3COO]- 531.19189 244.4
[M+Na-2H]- 493.15271 211.1
[M]+ 472.17749 217.2
[M]- 472.17859 217.2
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.