CID 488950

Chembl98987

Structural Information

Molecular Formula
C21H24ClNO2
SMILES
CCN(CCCl)CC1CC(C(=O)O1)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H24ClNO2/c1-2-23(14-13-22)16-19-15-21(20(24)25-19,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3
InChIKey
KXAHVZWNLQSGOP-UHFFFAOYSA-N
Compound name
5-[[2-chloroethyl(ethyl)amino]methyl]-3,3-diphenyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.14957 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.15685 187.8
[M+Na]+ 380.13879 193.8
[M-H]- 356.14229 198.7
[M+NH4]+ 375.18339 203.7
[M+K]+ 396.11273 189.4
[M+H-H2O]+ 340.14683 179.6
[M+HCOO]- 402.14777 205.7
[M+CH3COO]- 416.16342 216.2
[M+Na-2H]- 378.12424 189.2
[M]+ 357.14902 191.2
[M]- 357.15012 191.2
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.