CID 135465429

Chembl199113

Structural Information

Molecular Formula
C19H15Cl2N3O5S
SMILES
CC1=C(N=C(NC1=O)S(=O)(=O)CC2=CC=C(C=C2)[N+](=O)[O-])CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C19H15Cl2N3O5S/c1-11-17(9-14-15(20)3-2-4-16(14)21)22-19(23-18(11)25)30(28,29)10-12-5-7-13(8-6-12)24(26)27/h2-8H,9-10H2,1H3,(H,22,23,25)
InChIKey
TUCIHFZVPUQSMQ-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfonyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

467.01096 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.01824 201.8
[M+Na]+ 490.00018 210.1
[M-H]- 466.00368 207.8
[M+NH4]+ 485.04478 207.4
[M+K]+ 505.97412 198.3
[M+H-H2O]+ 450.00822 197.7
[M+HCOO]- 512.00916 207.0
[M+CH3COO]- 526.02481 219.7
[M+Na-2H]- 487.98563 205.0
[M]+ 467.01041 206.3
[M]- 467.01151 206.3
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.