CID 3074318

156338-82-8

Structural Information

Molecular Formula

C₂₂H₁₇ClN₄O₂S

SMILES

C1=CC=C(C=C1)N2C(=O)C(C(=O)N(C2=S)C3=CC=CC=N3)CNC4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H17ClN4O2S/c23-15-9-11-16(12-10-15)25-14-18-20(28)26(17-6-2-1-3-7-17)22(30)27(21(18)29)19-8-4-5-13-24-19/h1-13,18,25H,14H2

InChIKey

PRXHIASQQMMDFK-UHFFFAOYSA-N

Compound name

5-[(4-chloroanilino)methyl]-1-phenyl-3-pyridin-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 436.07608 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	437.083356	202.9
[M+Na]+	459.065298	211.5
[M-H]-	435.068804	211.3
[M+NH4]+	454.109903	208.8
[M+K]+	475.039238	201.9
[M+H-H2O]+	419.073340	191.2
[M+HCOO]-	481.074281	211.1
[M+CH3COO]-	495.089931	210.6
[M+Na-2H]-	457.050746	202.3
[M]+	436.07553142	203.3
[M]-	436.07662858	203.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.