CID 6447664

Brn 4615000

Structural Information

Molecular Formula
C28H26N2O5S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=O)/C(=C/C3=C(C=CC(=C3)OC)O)/C(=O)N(C2=S)C4=CC(=CC=C4)OC)C
InChI
InChI=1S/C28H26N2O5S/c1-16-11-17(2)25(18(3)12-16)30-27(33)23(14-19-13-22(35-5)9-10-24(19)31)26(32)29(28(30)36)20-7-6-8-21(15-20)34-4/h6-15,31H,1-5H3/b23-14+
InChIKey
RIPCQQFOUSIGKS-OEAKJJBVSA-N
Compound name
(5E)-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.15625 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.16353 223.4
[M+Na]+ 525.14547 232.4
[M-H]- 501.14897 232.8
[M+NH4]+ 520.19007 227.5
[M+K]+ 541.11941 224.7
[M+H-H2O]+ 485.15351 211.8
[M+HCOO]- 547.15445 233.3
[M+CH3COO]- 561.17010 244.2
[M+Na-2H]- 523.13092 216.4
[M]+ 502.15570 227.4
[M]- 502.15680 227.4
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.