CID 6478534

N-[(e)-3-(2-chlorophenyl)allyl]-n-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-yl-propanamide

Structural Information

Molecular Formula
C24H23ClN4O4S
SMILES
CN(C)S(=O)(=O)C1=CC=CC(=C1)N(C/C=C/C2=CC=CC=C2Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C24H23ClN4O4S/c1-28(2)34(32,33)20-11-5-10-19(16-20)29(15-6-9-18-8-3-4-12-21(18)25)23(31)17-22(30)24-26-13-7-14-27-24/h3-14,16H,15,17H2,1-2H3/b9-6+
InChIKey
GJPYOLVHLAEOKK-RMKNXTFCSA-N
Compound name
N-[(E)-3-(2-chlorophenyl)prop-2-enyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.11285 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.12013 214.7
[M+Na]+ 521.10207 219.6
[M-H]- 497.10557 223.9
[M+NH4]+ 516.14667 219.8
[M+K]+ 537.07601 214.4
[M+H-H2O]+ 481.11011 203.8
[M+HCOO]- 543.11105 225.9
[M+CH3COO]- 557.12670 243.7
[M+Na-2H]- 519.08752 215.9
[M]+ 498.11230 222.1
[M]- 498.11340 222.1
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.