CID 85517881

Chebi:168238

Structural Information

Molecular Formula
C13H18O
SMILES
CC1C(=O)C=C2C1(C=CCC2(C)C)C
InChI
InChI=1S/C13H18O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-9H,6H2,1-4H3
InChIKey
KTDAEZJBJUWAPC-UHFFFAOYSA-N
Compound name
1,4,4,7a-tetramethyl-1,5-dihydroinden-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

21
Patents

190.13577 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.143046 139.9
[M+Na]+ 213.124988 150.1
[M-H]- 189.128494 145.2
[M+NH4]+ 208.169593 167.2
[M+K]+ 229.098928 147.0
[M+H-H2O]+ 173.133030 136.3
[M+HCOO]- 235.133971 161.4
[M+CH3COO]- 249.149621 185.4
[M+Na-2H]- 211.110436 145.2
[M]+ 190.13522142 140.4
[M]- 190.13631858 140.4
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