CID 477859

Schembl9034906

Structural Information

Molecular Formula
C17H16ClN3O2
SMILES
CC(=O)C1=CC=CC(=C1)C2CC2NC(=O)NC3=NC=C(C=C3)Cl
InChI
InChI=1S/C17H16ClN3O2/c1-10(22)11-3-2-4-12(7-11)14-8-15(14)20-17(23)21-16-6-5-13(18)9-19-16/h2-7,9,14-15H,8H2,1H3,(H2,19,20,21,23)
InChIKey
VLKXPPKYKDZFCI-UHFFFAOYSA-N
Compound name
1-[2-(3-acetylphenyl)cyclopropyl]-3-(5-chloro-2-pyridinyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

329.0931 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.100376 171.3
[M+Na]+ 352.082318 179.9
[M-H]- 328.085824 180.1
[M+NH4]+ 347.126923 179.5
[M+K]+ 368.056258 173.4
[M+H-H2O]+ 312.090360 163.2
[M+HCOO]- 374.091301 190.5
[M+CH3COO]- 388.106951 214.1
[M+Na-2H]- 350.067766 174.3
[M]+ 329.09255142 175.1
[M]- 329.09364858 175.1
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