CID 505152

N-(4-amino-3,5-dichloro-benzyl)-3-oxo-n-[3-(propane-2-sulfonyl)-phenyl]-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C23H22Cl2N4O4S
SMILES
CC(C)S(=O)(=O)C1=CC=CC(=C1)N(CC2=CC(=C(C(=C2)Cl)N)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C23H22Cl2N4O4S/c1-14(2)34(32,33)17-6-3-5-16(11-17)29(13-15-9-18(24)22(26)19(25)10-15)21(31)12-20(30)23-27-7-4-8-28-23/h3-11,14H,12-13,26H2,1-2H3
InChIKey
CYPAFPROGXVVGV-UHFFFAOYSA-N
Compound name
N-[(4-amino-3,5-dichlorophenyl)methyl]-3-oxo-N-(3-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.07385 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.08113 213.5
[M+Na]+ 543.06307 219.8
[M-H]- 519.06657 221.3
[M+NH4]+ 538.10767 218.1
[M+K]+ 559.03701 214.0
[M+H-H2O]+ 503.07111 204.4
[M+HCOO]- 565.07205 218.0
[M+CH3COO]- 579.08770 245.6
[M+Na-2H]- 541.04852 212.3
[M]+ 520.07330 221.0
[M]- 520.07440 221.0
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.