CID 6478535

3-[[(e)-3-(3,4-dichlorophenyl)allyl]-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C25H22Cl2N4O3
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(C/C=C/C2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C25H22Cl2N4O3/c1-30(2)25(34)18-7-3-8-19(15-18)31(13-4-6-17-9-10-20(26)21(27)14-17)23(33)16-22(32)24-28-11-5-12-29-24/h3-12,14-15H,13,16H2,1-2H3/b6-4+
InChIKey
PKOUWVOVMBRJFG-GQCTYLIASA-N
Compound name
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.1069 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.11418 214.0
[M+Na]+ 519.09612 219.3
[M-H]- 495.09962 222.4
[M+NH4]+ 514.14072 219.6
[M+K]+ 535.07006 213.7
[M+H-H2O]+ 479.10416 202.7
[M+HCOO]- 541.10510 225.2
[M+CH3COO]- 555.12075 246.3
[M+Na-2H]- 517.08157 212.6
[M]+ 496.10635 221.1
[M]- 496.10745 221.1
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.