CID 3071948

Brn 5367388

Structural Information

Molecular Formula
C27H21ClN4O2S2
SMILES
CC1=CC=CC=C1N2C(=O)C(C(=O)N(C2=S)C3=NC(=CS3)C4=CC=CC=C4)CNC5=CC=C(C=C5)Cl
InChI
InChI=1S/C27H21ClN4O2S2/c1-17-7-5-6-10-23(17)31-24(33)21(15-29-20-13-11-19(28)12-14-20)25(34)32(27(31)35)26-30-22(16-36-26)18-8-3-2-4-9-18/h2-14,16,21,29H,15H2,1H3
InChIKey
QOLAEINJLHSCJJ-UHFFFAOYSA-N
Compound name
5-[(4-chloroanilino)methyl]-1-(2-methylphenyl)-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

532.07947 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.08675 222.5
[M+Na]+ 555.06869 239.4
[M+NH4]+ 550.11329 229.7
[M+K]+ 571.04263 227.2
[M-H]- 531.07219 231.8
[M+Na-2H]- 553.05414 232.7
[M]+ 532.07892 228.9
[M]- 532.08002 228.9
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.