CID 470354

1-allyl-3-[(z)-(5-bromo-2-oxo-indolin-3-ylidene)amino]-2-[2-(4-bromophenyl)-2-oxo-ethyl]isothiourea

Structural Information

Molecular Formula
C20H16Br2N4O2S
SMILES
C=CCN=C(N=NC1=C(NC2=C1C=C(C=C2)Br)O)SCC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C20H16Br2N4O2S/c1-2-9-23-20(29-11-17(27)12-3-5-13(21)6-4-12)26-25-18-15-10-14(22)7-8-16(15)24-19(18)28/h2-8,10,24,28H,1,9,11H2
InChIKey
IGHXQRWIHRCYEF-UHFFFAOYSA-N
Compound name
[2-(4-bromophenyl)-2-oxoethyl] N-[(5-bromo-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

533.9361 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.94338 182.2
[M+Na]+ 556.92532 191.4
[M-H]- 532.92882 191.7
[M+NH4]+ 551.96992 195.0
[M+K]+ 572.89926 173.8
[M+H-H2O]+ 516.93336 186.9
[M+HCOO]- 578.93430 196.1
[M+CH3COO]- 592.94995 240.5
[M+Na-2H]- 554.91077 185.8
[M]+ 533.93555 219.1
[M]- 533.93665 219.1
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.