CID 3060885

C 3200

Structural Information

Molecular Formula
C21H28ClN3O
SMILES
CCN(CC)CCN(CC1=CC=CC=C1)C(=O)NC2=C(C=CC=C2Cl)C
InChI
InChI=1S/C21H28ClN3O/c1-4-24(5-2)14-15-25(16-18-11-7-6-8-12-18)21(26)23-20-17(3)10-9-13-19(20)22/h6-13H,4-5,14-16H2,1-3H3,(H,23,26)
InChIKey
VXMYKOZJHLGBNF-UHFFFAOYSA-N
Compound name
1-benzyl-3-(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.19208 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.19936 194.9
[M+Na]+ 396.18130 198.9
[M-H]- 372.18480 203.2
[M+NH4]+ 391.22590 208.2
[M+K]+ 412.15524 194.8
[M+H-H2O]+ 356.18934 185.8
[M+HCOO]- 418.19028 215.8
[M+CH3COO]- 432.20593 231.1
[M+Na-2H]- 394.16675 195.5
[M]+ 373.19153 200.0
[M]- 373.19263 200.0
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.