CID 3091990

42581-26-0

Structural Information

Molecular Formula
C22H21ClO3
SMILES
CCCCC(=O)CC(C1=CC=CC=C1)C2(C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C22H21ClO3/c1-2-3-11-16(24)14-19(15-9-5-4-6-10-15)22(23)20(25)17-12-7-8-13-18(17)21(22)26/h4-10,12-13,19H,2-3,11,14H2,1H3
InChIKey
MCFQDZAPFYTQPH-UHFFFAOYSA-N
Compound name
2-chloro-2-(3-oxo-1-phenylheptyl)indene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.11792 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12520 188.4
[M+Na]+ 391.10714 196.5
[M-H]- 367.11064 195.8
[M+NH4]+ 386.15174 206.2
[M+K]+ 407.08108 189.7
[M+H-H2O]+ 351.11518 182.0
[M+HCOO]- 413.11612 203.8
[M+CH3COO]- 427.13177 215.7
[M+Na-2H]- 389.09259 187.8
[M]+ 368.11737 193.1
[M]- 368.11847 193.1
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

No patent data available for this compound.