CID 3060897

C 3237

Structural Information

Molecular Formula
C22H27Cl2N3O
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)N(CCCN2CCCC2)C3=C(C=CC=C3Cl)C
InChI
InChI=1S/C22H27Cl2N3O/c1-16-8-5-10-18(23)20(16)25-22(28)27(15-7-14-26-12-3-4-13-26)21-17(2)9-6-11-19(21)24/h5-6,8-11H,3-4,7,12-15H2,1-2H3,(H,25,28)
InChIKey
JEAZNHISNNSMML-UHFFFAOYSA-N
Compound name
1,3-bis(2-chloro-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.1531 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.16038 201.8
[M+Na]+ 442.14232 214.6
[M+NH4]+ 437.18692 209.5
[M+K]+ 458.11626 207.1
[M-H]- 418.14582 208.0
[M+Na-2H]- 440.12777 209.0
[M]+ 419.15255 205.9
[M]- 419.15365 205.9
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.