CID 3054954

71823-66-0

Structural Information

Molecular Formula
C17H20O3
SMILES
C1CCC(CC1)C2CC(=O)C3=C2C=CC(=C3)CC(=O)O
InChI
InChI=1S/C17H20O3/c18-16-10-14(12-4-2-1-3-5-12)13-7-6-11(8-15(13)16)9-17(19)20/h6-8,12,14H,1-5,9-10H2,(H,19,20)
InChIKey
STTNMOQYCWNAPU-UHFFFAOYSA-N
Compound name
2-(1-cyclohexyl-3-oxo-1,2-dihydroinden-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.14124 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.14852 163.5
[M+Na]+ 295.13046 168.4
[M-H]- 271.13396 168.9
[M+NH4]+ 290.17506 181.5
[M+K]+ 311.10440 164.1
[M+H-H2O]+ 255.13850 157.1
[M+HCOO]- 317.13944 180.1
[M+CH3COO]- 331.15509 196.3
[M+Na-2H]- 293.11591 162.8
[M]+ 272.14069 159.0
[M]- 272.14179 159.0
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

No patent data available for this compound.