CID 3087791

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

Structural Information

Molecular Formula
C16H21ClN2O2
SMILES
CC(C)CNC(=O)C(CC(=O)C1=CC=C(C=C1)Cl)N2CC2
InChI
InChI=1S/C16H21ClN2O2/c1-11(2)10-18-16(21)14(19-7-8-19)9-15(20)12-3-5-13(17)6-4-12/h3-6,11,14H,7-10H2,1-2H3,(H,18,21)
InChIKey
GGBBMCNOGLMPAC-UHFFFAOYSA-N
Compound name
2-(aziridin-1-yl)-4-(4-chlorophenyl)-N-(2-methylpropyl)-4-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.12915 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13643 168.2
[M+Na]+ 331.11837 174.7
[M-H]- 307.12187 173.5
[M+NH4]+ 326.16297 177.4
[M+K]+ 347.09231 169.5
[M+H-H2O]+ 291.12641 160.9
[M+HCOO]- 353.12735 183.6
[M+CH3COO]- 367.14300 210.4
[M+Na-2H]- 329.10382 168.1
[M]+ 308.12860 173.0
[M]- 308.12970 173.0
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.