CID 470351

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

Structural Information

Molecular Formula
C20H17BrN4O2S
SMILES
C=CCN=C(N=NC1=C(NC2=CC=CC=C21)O)SCC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C20H17BrN4O2S/c1-2-11-22-20(28-12-17(26)13-7-9-14(21)10-8-13)25-24-18-15-5-3-4-6-16(15)23-19(18)27/h2-10,23,27H,1,11-12H2
InChIKey
XEINWRZBJNESJS-UHFFFAOYSA-N
Compound name
[2-(4-bromophenyl)-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

456.02557 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.03285 190.7
[M+Na]+ 479.01479 200.8
[M-H]- 455.01829 200.7
[M+NH4]+ 474.05939 205.2
[M+K]+ 494.98873 186.5
[M+H-H2O]+ 439.02283 187.4
[M+HCOO]- 501.02377 209.8
[M+CH3COO]- 515.03942 231.3
[M+Na-2H]- 477.00024 194.5
[M]+ 456.02502 213.2
[M]- 456.02612 213.2
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.