CID 3060923

C 5326

Structural Information

Molecular Formula
C22H28ClN3O
SMILES
CC1=CC=C(C=C1)CN(CCN2CCCC2)C(=O)NC3=C(C=C(C=C3)Cl)C
InChI
InChI=1S/C22H28ClN3O/c1-17-5-7-19(8-6-17)16-26(14-13-25-11-3-4-12-25)22(27)24-21-10-9-20(23)15-18(21)2/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,24,27)
InChIKey
MBDUIJRBFHFDGU-UHFFFAOYSA-N
Compound name
3-(4-chloro-2-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.19208 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.19936 196.9
[M+Na]+ 408.18130 201.1
[M-H]- 384.18480 205.6
[M+NH4]+ 403.22590 209.6
[M+K]+ 424.15524 195.2
[M+H-H2O]+ 368.18934 187.0
[M+HCOO]- 430.19028 213.9
[M+CH3COO]- 444.20593 225.8
[M+Na-2H]- 406.16675 194.8
[M]+ 385.19153 197.9
[M]- 385.19263 197.9
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.