CID 135399793

Chembl198697

Structural Information

Molecular Formula
C19H15BrCl2N2O3S
SMILES
CC1=C(N=C(NC1=O)S(=O)(=O)CC2=CC=C(C=C2)Br)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C19H15BrCl2N2O3S/c1-11-17(9-14-15(21)3-2-4-16(14)22)23-19(24-18(11)25)28(26,27)10-12-5-7-13(20)8-6-12/h2-8H,9-10H2,1H3,(H,23,24,25)
InChIKey
HKGBJORQCOWCPR-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)methylsulfonyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

499.93637 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.94365 187.9
[M+Na]+ 522.92559 202.8
[M-H]- 498.92909 197.0
[M+NH4]+ 517.97019 198.6
[M+K]+ 538.89953 186.6
[M+H-H2O]+ 482.93363 187.1
[M+HCOO]- 544.93457 191.4
[M+CH3COO]- 558.95022 225.8
[M+Na-2H]- 520.91104 191.0
[M]+ 499.93582 212.7
[M]- 499.93692 212.7
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.