CID 470355

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

Structural Information

Molecular Formula
C21H20Br2N4O2S
SMILES
CCCCN=C(N=NC1=C(NC2=C1C=C(C=C2)Br)O)SCC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C21H20Br2N4O2S/c1-2-3-10-24-21(30-12-18(28)13-4-6-14(22)7-5-13)27-26-19-16-11-15(23)8-9-17(16)25-20(19)29/h4-9,11,25,29H,2-3,10,12H2,1H3
InChIKey
FIFXWJSMRNPTIF-UHFFFAOYSA-N
Compound name
[2-(4-bromophenyl)-2-oxoethyl] N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-N'-butylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.96735 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.97463 186.9
[M+Na]+ 572.95657 195.5
[M-H]- 548.96007 196.2
[M+NH4]+ 568.00117 199.3
[M+K]+ 588.93051 178.1
[M+H-H2O]+ 532.96461 191.3
[M+HCOO]- 594.96555 200.3
[M+CH3COO]- 608.98120 243.2
[M+Na-2H]- 570.94202 190.0
[M]+ 549.96680 224.6
[M]- 549.96790 224.6
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.