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 204.5
[M+Na]+ 442.14232 210.0
[M-H]- 418.14582 212.7
[M+NH4]+ 437.18692 216.5
[M+K]+ 458.11626 202.9
[M+H-H2O]+ 402.15036 195.2
[M+HCOO]- 464.15130 216.2
[M+CH3COO]- 478.16695 230.8
[M+Na-2H]- 440.12777 200.8
[M]+ 419.15255 207.3
[M]- 419.15365 207.3
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

patents stripe