CID 13158548

Brn 4593135

Structural Information

Molecular Formula
C23H13Cl2FN2O2S
SMILES
C1=CC=C(C=C1)N2C(=O)/C(=C\C3=CC(=CC=C3)F)/C(=O)N(C2=S)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C23H13Cl2FN2O2S/c24-15-9-10-20(19(25)13-15)28-22(30)18(12-14-5-4-6-16(26)11-14)21(29)27(23(28)31)17-7-2-1-3-8-17/h1-13H/b18-12+
InChIKey
DITFCQFVHXEDSM-LDADJPATSA-N
Compound name
(5E)-1-(2,4-dichlorophenyl)-5-[(3-fluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.0059 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.01318 206.7
[M+Na]+ 492.99512 218.0
[M-H]- 468.99862 215.0
[M+NH4]+ 488.03972 214.1
[M+K]+ 508.96906 207.3
[M+H-H2O]+ 453.00316 195.7
[M+HCOO]- 515.00410 209.1
[M+CH3COO]- 529.01975 214.7
[M+Na-2H]- 490.98057 202.0
[M]+ 470.00535 208.4
[M]- 470.00645 208.4
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.