CID 142599

5-chloro-1-indanone

Structural Information

Molecular Formula
C9H7ClO
SMILES
C1CC(=O)C2=C1C=C(C=C2)Cl
InChI
InChI=1S/C9H7ClO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
InChIKey
MEDSHTHCZIOVPU-UHFFFAOYSA-N
Compound name
5-chloro-2,3-dihydroinden-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

978
Patents

166.01854 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.02582 130.9
[M+Na]+ 189.00776 141.7
[M-H]- 165.01126 135.8
[M+NH4]+ 184.05236 155.6
[M+K]+ 204.98170 137.2
[M+H-H2O]+ 149.01580 126.9
[M+HCOO]- 211.01674 150.5
[M+CH3COO]- 225.03239 176.3
[M+Na-2H]- 186.99321 136.9
[M]+ 166.01799 132.3
[M]- 166.01909 132.3
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