CID 3071942

Brn 5366234

Structural Information

Molecular Formula
C26H19ClN4O2S2
SMILES
C1=CC=C(C=C1)C2=CSC(=N2)N3C(=O)C(C(=O)N(C3=S)C4=CC=CC=C4)CNC5=CC=C(C=C5)Cl
InChI
InChI=1S/C26H19ClN4O2S2/c27-18-11-13-19(14-12-18)28-15-21-23(32)30(20-9-5-2-6-10-20)26(34)31(24(21)33)25-29-22(16-35-25)17-7-3-1-4-8-17/h1-14,16,21,28H,15H2
InChIKey
UOUZEJQXTWEIOR-UHFFFAOYSA-N
Compound name
5-[(4-chloroanilino)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

518.0638 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.07108 220.4
[M+Na]+ 541.05302 230.0
[M-H]- 517.05652 232.1
[M+NH4]+ 536.09762 225.5
[M+K]+ 557.02696 219.0
[M+H-H2O]+ 501.06106 210.4
[M+HCOO]- 563.06200 225.0
[M+CH3COO]- 577.07765 227.4
[M+Na-2H]- 539.03847 216.1
[M]+ 518.06325 222.4
[M]- 518.06435 222.4
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.