CID 3071951

139356-80-2

Structural Information

Molecular Formula
C27H20Cl2N4O2S2
SMILES
CC1=CC=CC=C1N2C(=O)C(C(=O)N(C2=S)C3=NC(=CS3)C4=CC=CC=C4)CNC5=C(C=CC(=C5)Cl)Cl
InChI
InChI=1S/C27H20Cl2N4O2S2/c1-16-7-5-6-10-23(16)32-24(34)19(14-30-21-13-18(28)11-12-20(21)29)25(35)33(27(32)36)26-31-22(15-37-26)17-8-3-2-4-9-17/h2-13,15,19,30H,14H2,1H3
InChIKey
ZJVFCLMBKUVSDO-UHFFFAOYSA-N
Compound name
5-[(2,5-dichloroanilino)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

566.04047 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.04775 230.3
[M+Na]+ 589.02969 240.6
[M-H]- 565.03319 241.7
[M+NH4]+ 584.07429 234.5
[M+K]+ 605.00363 229.7
[M+H-H2O]+ 549.03773 220.7
[M+HCOO]- 611.03867 229.5
[M+CH3COO]- 625.05432 236.6
[M+Na-2H]- 587.01514 223.6
[M]+ 566.03992 234.6
[M]- 566.04102 234.6
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.