CID 470352

1-allyl-2-[2-(4-nitrophenyl)-2-oxo-ethyl]-3-[(z)-(2-oxoindolin-3-ylidene)amino]isothiourea

Structural Information

Molecular Formula
C20H17N5O4S
SMILES
C=CCN=C(N=NC1=C(NC2=CC=CC=C21)O)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H17N5O4S/c1-2-11-21-20(24-23-18-15-5-3-4-6-16(15)22-19(18)27)30-12-17(26)13-7-9-14(10-8-13)25(28)29/h2-10,22,27H,1,11-12H2
InChIKey
DSMTWFPIJJSSTC-UHFFFAOYSA-N
Compound name
[2-(4-nitrophenyl)-2-oxoethyl] N-[(2-hydroxy-1H-indol-3-yl)imino]-N'-prop-2-enylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.10013 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.10741 196.1
[M+Na]+ 446.08935 200.4
[M-H]- 422.09285 203.6
[M+NH4]+ 441.13395 206.2
[M+K]+ 462.06329 190.8
[M+H-H2O]+ 406.09739 190.8
[M+HCOO]- 468.09833 218.0
[M+CH3COO]- 482.11398 225.0
[M+Na-2H]- 444.07480 201.1
[M]+ 423.09958 198.0
[M]- 423.10068 198.0
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.