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]+ 451.09902 207.9
[M+Na]+ 473.08096 216.8
[M-H]- 449.08446 216.4
[M+NH4]+ 468.12556 213.5
[M+K]+ 489.05490 207.0
[M+H-H2O]+ 433.08900 196.1
[M+HCOO]- 495.08994 215.7
[M+CH3COO]- 509.10559 215.4
[M+Na-2H]- 471.06641 206.0
[M]+ 450.09119 209.0
[M]- 450.09229 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.