CID 526490

2897-00-9

Structural Information

Molecular Formula
C17H16ClNO
SMILES
C1CC1CNC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H16ClNO/c18-14-8-9-16(19-11-12-6-7-12)15(10-14)17(20)13-4-2-1-3-5-13/h1-5,8-10,12,19H,6-7,11H2
InChIKey
WCRKZICZCPHVAB-UHFFFAOYSA-N
Compound name
[5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

285.09204 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.099316 158.0
[M+Na]+ 308.081258 166.6
[M-H]- 284.084764 167.8
[M+NH4]+ 303.125863 169.4
[M+K]+ 324.055198 160.5
[M+H-H2O]+ 268.089300 150.7
[M+HCOO]- 330.090241 178.2
[M+CH3COO]- 344.105891 204.8
[M+Na-2H]- 306.066706 162.6
[M]+ 285.09149142 161.6
[M]- 285.09258858 161.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe