CID 83177

1-(2,4,4,5,5-pentamethyl-1-cyclopenten-1-yl)ethan-1-one

Structural Information

Molecular Formula
C12H20O
SMILES
CC1=C(C(C(C1)(C)C)(C)C)C(=O)C
InChI
InChI=1S/C12H20O/c1-8-7-11(3,4)12(5,6)10(8)9(2)13/h7H2,1-6H3
InChIKey
LLCMOZBDJDCWLT-UHFFFAOYSA-N
Compound name
1-(2,4,4,5,5-pentamethylcyclopenten-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

41
Patents

180.15141 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.158686 135.5
[M+Na]+ 203.140628 145.4
[M-H]- 179.144134 140.3
[M+NH4]+ 198.185233 162.4
[M+K]+ 219.114568 143.9
[M+H-H2O]+ 163.148670 133.2
[M+HCOO]- 225.149611 158.0
[M+CH3COO]- 239.165261 185.7
[M+Na-2H]- 201.126076 138.9
[M]+ 180.15086142 137.8
[M]- 180.15195858 137.8
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

patents stripe