CID 21505261

5-chloro-1h-inden-1-one

Structural Information

Molecular Formula
C9H5ClO
SMILES
C1=CC2=C(C=CC2=O)C=C1Cl
InChI
InChI=1S/C9H5ClO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h1-5H
InChIKey
RMWLGYZHFKIXFW-UHFFFAOYSA-N
Compound name
5-chloroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

164.0029 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.01018 129.0
[M+Na]+ 186.99212 140.9
[M-H]- 162.99562 134.3
[M+NH4]+ 182.03672 153.9
[M+K]+ 202.96606 136.2
[M+H-H2O]+ 147.00016 125.1
[M+HCOO]- 209.00110 150.1
[M+CH3COO]- 223.01675 144.7
[M+Na-2H]- 184.97757 136.0
[M]+ 164.00235 131.9
[M]- 164.00345 131.9
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