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-chloropyridin-2-yl)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]+ 330.10038 171.3
[M+Na]+ 352.08232 179.9
[M-H]- 328.08582 180.1
[M+NH4]+ 347.12692 179.5
[M+K]+ 368.05626 173.4
[M+H-H2O]+ 312.09036 163.2
[M+HCOO]- 374.09130 190.5
[M+CH3COO]- 388.10695 214.1
[M+Na-2H]- 350.06777 174.3
[M]+ 329.09255 175.1
[M]- 329.09365 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