CID 3074319

156338-83-9

Structural Information

Molecular Formula
C23H19ClN4O2S
SMILES
CC1=CC=CC=C1N2C(=O)C(C(=O)N(C2=S)C3=CC=CC=N3)CNC4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H19ClN4O2S/c1-15-6-2-3-7-19(15)27-21(29)18(14-26-17-11-9-16(24)10-12-17)22(30)28(23(27)31)20-8-4-5-13-25-20/h2-13,18,26H,14H2,1H3
InChIKey
JBUNFESISYRGSS-UHFFFAOYSA-N
Compound name
5-[(4-chloroanilino)methyl]-1-(2-methylphenyl)-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

450.09174 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.099016 207.9
[M+Na]+ 473.080958 216.8
[M-H]- 449.084464 216.4
[M+NH4]+ 468.125563 213.5
[M+K]+ 489.054898 207.0
[M+H-H2O]+ 433.089000 196.1
[M+HCOO]- 495.089941 215.7
[M+CH3COO]- 509.105591 215.4
[M+Na-2H]- 471.066406 206.0
[M]+ 450.09119142 209.0
[M]- 450.09228858 209.0
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.