CID 12936024

70358-65-5

Structural Information

Molecular Formula
C13H16O
SMILES
CC1=CC2=C(C=C1)C(CCC2=O)(C)C
InChI
InChI=1S/C13H16O/c1-9-4-5-11-10(8-9)12(14)6-7-13(11,2)3/h4-5,8H,6-7H2,1-3H3
InChIKey
BANHFMVTHCHWSC-UHFFFAOYSA-N
Compound name
4,4,7-trimethyl-2,3-dihydronaphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

188.12012 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.127396 139.3
[M+Na]+ 211.109338 148.5
[M-H]- 187.112844 144.4
[M+NH4]+ 206.153943 162.8
[M+K]+ 227.083278 145.5
[M+H-H2O]+ 171.117380 134.3
[M+HCOO]- 233.118321 160.1
[M+CH3COO]- 247.133971 185.6
[M+Na-2H]- 209.094786 145.8
[M]+ 188.11957142 138.8
[M]- 188.12066858 138.8
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