CID 3071946

Brn 5366543

Structural Information

Molecular Formula
C27H22N4O3S2
SMILES
COC1=CC=C(C=C1)NCC2C(=O)N(C(=S)N(C2=O)C3=NC(=CS3)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C27H22N4O3S2/c1-34-21-14-12-19(13-15-21)28-16-22-24(32)30(20-10-6-3-7-11-20)27(35)31(25(22)33)26-29-23(17-36-26)18-8-4-2-5-9-18/h2-15,17,22,28H,16H2,1H3
InChIKey
HSZOTUXFIQQVPB-UHFFFAOYSA-N
Compound name
5-[(4-methoxyanilino)methyl]-1-phenyl-3-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.11334 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.12062 217.0
[M+Na]+ 537.10256 232.2
[M+NH4]+ 532.14716 223.4
[M+K]+ 553.07650 221.5
[M-H]- 513.10606 225.8
[M+Na-2H]- 535.08801 227.3
[M]+ 514.11279 222.6
[M]- 514.11389 222.6
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.