CID 589839

3,5,8-trimethyl-3,4-dihydro-2h-naphthalen-1-one

Structural Information

Molecular Formula
C13H16O
SMILES
CC1CC2=C(C=CC(=C2C(=O)C1)C)C
InChI
InChI=1S/C13H16O/c1-8-6-11-9(2)4-5-10(3)13(11)12(14)7-8/h4-5,8H,6-7H2,1-3H3
InChIKey
NCKPIRHHNXSPKV-UHFFFAOYSA-N
Compound name
3,5,8-trimethyl-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.12012 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.127396 139.2
[M+Na]+ 211.109338 148.3
[M-H]- 187.112844 144.2
[M+NH4]+ 206.153943 161.0
[M+K]+ 227.083278 145.2
[M+H-H2O]+ 171.117380 133.9
[M+HCOO]- 233.118321 159.9
[M+CH3COO]- 247.133971 187.3
[M+Na-2H]- 209.094786 143.9
[M]+ 188.11957142 138.7
[M]- 188.12066858 138.7
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.