CID 3087804

Alpha-aziridinyl-beta-(p-chlorobenzoyl)propionic acid p-methoxyanilide

Structural Information

Molecular Formula
C19H19ClN2O3
SMILES
COC1=CC=C(C=C1)NC(=O)C(CC(=O)C2=CC=C(C=C2)Cl)N3CC3
InChI
InChI=1S/C19H19ClN2O3/c1-25-16-8-6-15(7-9-16)21-19(24)17(22-10-11-22)12-18(23)13-2-4-14(20)5-3-13/h2-9,17H,10-12H2,1H3,(H,21,24)
InChIKey
YVLRWZWXMGWWHQ-UHFFFAOYSA-N
Compound name
2-(aziridin-1-yl)-4-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.10843 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.11571 178.1
[M+Na]+ 381.09765 185.3
[M-H]- 357.10115 186.3
[M+NH4]+ 376.14225 184.9
[M+K]+ 397.07159 179.6
[M+H-H2O]+ 341.10569 169.6
[M+HCOO]- 403.10663 195.0
[M+CH3COO]- 417.12228 217.2
[M+Na-2H]- 379.08310 179.4
[M]+ 358.10788 183.7
[M]- 358.10898 183.7
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.