CID 505132

N-(4-cyano-benzyl)-n-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C23H21N5O4S
SMILES
CN(C)S(=O)(=O)C1=CC=CC(=C1)N(CC2=CC=C(C=C2)C#N)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C23H21N5O4S/c1-27(2)33(31,32)20-6-3-5-19(13-20)28(16-18-9-7-17(15-24)8-10-18)22(30)14-21(29)23-25-11-4-12-26-23/h3-13H,14,16H2,1-2H3
InChIKey
RYCYHSUYOVZJTB-UHFFFAOYSA-N
Compound name
N-[(4-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.13144 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.13872 219.1
[M+Na]+ 486.12066 225.0
[M-H]- 462.12416 225.4
[M+NH4]+ 481.16526 223.1
[M+K]+ 502.09460 220.7
[M+H-H2O]+ 446.12870 200.7
[M+HCOO]- 508.12964 230.5
[M+CH3COO]- 522.14529 246.1
[M+Na-2H]- 484.10611 219.0
[M]+ 463.13089 217.6
[M]- 463.13199 217.6
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.