CID 3060889

C 5325

Structural Information

Molecular Formula
C22H28ClN3O
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)N(CCN2CCCCC2)CC3=CC=CC=C3
InChI
InChI=1S/C22H28ClN3O/c1-18-9-8-12-20(23)21(18)24-22(27)26(17-19-10-4-2-5-11-19)16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-17H2,1H3,(H,24,27)
InChIKey
QIZFFMZXUIGOJE-UHFFFAOYSA-N
Compound name
1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-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 194.9
[M+Na]+ 408.18130 197.3
[M-H]- 384.18480 202.5
[M+NH4]+ 403.22590 205.2
[M+K]+ 424.15524 191.4
[M+H-H2O]+ 368.18934 184.2
[M+HCOO]- 430.19028 209.6
[M+CH3COO]- 444.20593 225.2
[M+Na-2H]- 406.16675 195.3
[M]+ 385.19153 193.3
[M]- 385.19263 193.3
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