CID 505298

{2-chloro-4-[(3,4-dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-phenyl}-carbamic acid methyl ester

Structural Information

Molecular Formula
C22H17Cl3N4O4
SMILES
COC(=O)NC1=C(C=C(C=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3)Cl
InChI
InChI=1S/C22H17Cl3N4O4/c1-33-22(32)28-18-6-4-14(10-17(18)25)29(12-13-3-5-15(23)16(24)9-13)20(31)11-19(30)21-26-7-2-8-27-21/h2-10H,11-12H2,1H3,(H,28,32)
InChIKey
IUBNHNWKZKCKPL-UHFFFAOYSA-N
Compound name
methyl N-[2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.03152 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.03880 207.2
[M+Na]+ 529.02074 214.0
[M-H]- 505.02424 213.9
[M+NH4]+ 524.06534 212.5
[M+K]+ 544.99468 208.9
[M+H-H2O]+ 489.02878 197.4
[M+HCOO]- 551.02972 213.7
[M+CH3COO]- 565.04537 242.5
[M+Na-2H]- 527.00619 206.7
[M]+ 506.03097 215.0
[M]- 506.03207 215.0
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.