CID 9588926

Barbituric acid, 1-(cinnamylideneamino)-3-(3-indolylacetyl)-2-thio-

Structural Information

Molecular Formula
C23H18N4O3S
SMILES
C1C(=O)N(C(=S)N(C1=O)/N=C/C=C/C2=CC=CC=C2)C(=O)CC3=CNC4=CC=CC=C43
InChI
InChI=1S/C23H18N4O3S/c28-20(13-17-15-24-19-11-5-4-10-18(17)19)26-21(29)14-22(30)27(23(26)31)25-12-6-9-16-7-2-1-3-8-16/h1-12,15,24H,13-14H2/b9-6+,25-12+
InChIKey
NAQZRAMLLFPGOG-RQTKGAAPSA-N
Compound name
1-[2-(1H-indol-3-yl)acetyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.10995 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.11723 204.0
[M+Na]+ 453.09917 212.2
[M-H]- 429.10267 210.8
[M+NH4]+ 448.14377 212.4
[M+K]+ 469.07311 203.3
[M+H-H2O]+ 413.10721 193.9
[M+HCOO]- 475.10815 217.1
[M+CH3COO]- 489.12380 211.9
[M+Na-2H]- 451.08462 202.0
[M]+ 430.10940 204.7
[M]- 430.11050 204.7
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.