CID 470350

1-allyl-3-[(z)-(2-oxoindolin-3-ylidene)amino]-2-phenacyl-isothiourea

Structural Information

Molecular Formula
C20H18N4O2S
SMILES
C=CCN=C(N=NC1=C(NC2=CC=CC=C21)O)SCC(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H18N4O2S/c1-2-12-21-20(27-13-17(25)14-8-4-3-5-9-14)24-23-18-15-10-6-7-11-16(15)22-19(18)26/h2-11,22,26H,1,12-13H2
InChIKey
PUALHKMWOIONOI-UHFFFAOYSA-N
Compound name
phenacyl 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

378.11505 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.12233 189.1
[M+Na]+ 401.10427 195.8
[M-H]- 377.10777 196.8
[M+NH4]+ 396.14887 202.6
[M+K]+ 417.07821 189.7
[M+H-H2O]+ 361.11231 179.9
[M+HCOO]- 423.11325 210.7
[M+CH3COO]- 437.12890 223.2
[M+Na-2H]- 399.08972 192.0
[M]+ 378.11450 193.2
[M]- 378.11560 193.2
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.