CID 3087792

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

Structural Information

Molecular Formula
C18H17ClN2O2
SMILES
C1CN1C(CC(=O)C2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3
InChI
InChI=1S/C18H17ClN2O2/c19-14-8-6-13(7-9-14)17(22)12-16(21-10-11-21)18(23)20-15-4-2-1-3-5-15/h1-9,16H,10-12H2,(H,20,23)
InChIKey
PQTARHFGIQAUPR-UHFFFAOYSA-N
Compound name
2-(aziridin-1-yl)-4-(4-chlorophenyl)-4-oxo-N-phenylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.09787 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10515 170.6
[M+Na]+ 351.08709 177.5
[M-H]- 327.09059 178.7
[M+NH4]+ 346.13169 178.4
[M+K]+ 367.06103 171.6
[M+H-H2O]+ 311.09513 162.2
[M+HCOO]- 373.09607 187.7
[M+CH3COO]- 387.11172 211.2
[M+Na-2H]- 349.07254 173.1
[M]+ 328.09732 174.1
[M]- 328.09842 174.1
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.