CID 139596685

Ns00004321

Structural Information

Molecular Formula
C18H24O3
SMILES
CC1C(C2=CC(=C(C=C2C1(C)C)C(=O)O)C(=O)C)C(C)C
InChI
InChI=1S/C18H24O3/c1-9(2)16-10(3)18(5,6)15-8-13(17(20)21)12(11(4)19)7-14(15)16/h7-10,16H,1-6H3,(H,20,21)
InChIKey
PUCPHDDYSYXGAB-UHFFFAOYSA-N
Compound name
6-acetyl-2,3,3-trimethyl-1-propan-2-yl-1,2-dihydroindene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.17255 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.179826 165.9
[M+Na]+ 311.161768 174.5
[M-H]- 287.165274 169.8
[M+NH4]+ 306.206373 186.7
[M+K]+ 327.135708 171.4
[M+H-H2O]+ 271.169810 162.3
[M+HCOO]- 333.170751 183.0
[M+CH3COO]- 347.186401 206.2
[M+Na-2H]- 309.147216 163.5
[M]+ 288.17200142 168.7
[M]- 288.17309858 168.7
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.