CID 21837535

5-chloro-1h-inden-2(3h)-one

Structural Information

Molecular Formula
C9H7ClO
SMILES
C1C(=O)CC2=C1C=CC(=C2)Cl
InChI
InChI=1S/C9H7ClO/c10-8-2-1-6-4-9(11)5-7(6)3-8/h1-3H,4-5H2
InChIKey
MMMPPHUZDOMQDG-UHFFFAOYSA-N
Compound name
5-chloro-1,3-dihydroinden-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

166.01854 Da
Monoisotopic Mass

1.9
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

No literature data available for this compound.

Patent stripe

patents stripe