CID 3087792

116356-05-9

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]+ 329.105146 170.6
[M+Na]+ 351.087088 177.5
[M-H]- 327.090594 178.7
[M+NH4]+ 346.131693 178.4
[M+K]+ 367.061028 171.6
[M+H-H2O]+ 311.095130 162.2
[M+HCOO]- 373.096071 187.7
[M+CH3COO]- 387.111721 211.2
[M+Na-2H]- 349.072536 173.1
[M]+ 328.09732142 174.1
[M]- 328.09841858 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.