CID 3087795

116356-08-2

Structural Information

Molecular Formula
C18H15Cl3N2O2
SMILES
C1CN1C(CC(=O)C2=CC=C(C=C2)Cl)C(=O)NC3=C(C=CC(=C3)Cl)Cl
InChI
InChI=1S/C18H15Cl3N2O2/c19-12-3-1-11(2-4-12)17(24)10-16(23-7-8-23)18(25)22-15-9-13(20)5-6-14(15)21/h1-6,9,16H,7-8,10H2,(H,22,25)
InChIKey
AXGWGDBJOQNRGU-UHFFFAOYSA-N
Compound name
2-(aziridin-1-yl)-4-(4-chlorophenyl)-N-(2,5-dichlorophenyl)-4-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.0199 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.027176 175.9
[M+Na]+ 419.009118 184.1
[M-H]- 395.012624 182.1
[M+NH4]+ 414.053723 182.3
[M+K]+ 434.983058 176.9
[M+H-H2O]+ 379.017160 168.9
[M+HCOO]- 441.018101 182.8
[M+CH3COO]- 455.033751 221.6
[M+Na-2H]- 416.994566 175.6
[M]+ 396.01935142 181.6
[M]- 396.02044858 181.6
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.