CID 135465416

Chembl439863

Structural Information

Molecular Formula
C19H15Cl2N3O3S
SMILES
CC1=C(N=C(NC1=O)SCC2=CC=C(C=C2)[N+](=O)[O-])CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C19H15Cl2N3O3S/c1-11-17(9-14-15(20)3-2-4-16(14)21)22-19(23-18(11)25)28-10-12-5-7-13(8-6-12)24(26)27/h2-8H,9-10H2,1H3,(H,22,23,25)
InChIKey
JKHDNKSXCVLYMF-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

435.02112 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.02840 195.3
[M+Na]+ 458.01034 203.6
[M-H]- 434.01384 200.7
[M+NH4]+ 453.05494 202.5
[M+K]+ 473.98428 190.9
[M+H-H2O]+ 418.01838 191.0
[M+HCOO]- 480.01932 201.4
[M+CH3COO]- 494.03497 216.7
[M+Na-2H]- 455.99579 196.5
[M]+ 435.02057 199.1
[M]- 435.02167 199.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.