CID 84820516

Ns00003219

Structural Information

Molecular Formula
C14H18O
SMILES
CC1=CC2=C(C=C1)C(C(=O)C2(C)C)(C)C
InChI
InChI=1S/C14H18O/c1-9-6-7-10-11(8-9)14(4,5)12(15)13(10,2)3/h6-8H,1-5H3
InChIKey
WXPVEXUHCAYLMT-UHFFFAOYSA-N
Compound name
1,1,3,3,5-pentamethylinden-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.13577 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.143046 140.9
[M+Na]+ 225.124988 152.7
[M-H]- 201.128494 146.9
[M+NH4]+ 220.169593 168.2
[M+K]+ 241.098928 149.2
[M+H-H2O]+ 185.133030 137.5
[M+HCOO]- 247.133971 163.6
[M+CH3COO]- 261.149621 189.2
[M+Na-2H]- 223.110436 146.3
[M]+ 202.13522142 143.7
[M]- 202.13631858 143.7
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.