CID 12772843

4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-2-one

Structural Information

Molecular Formula
C12H14O
SMILES
CC1(CC(=O)CC2=CC=CC=C21)C
InChI
InChI=1S/C12H14O/c1-12(2)8-10(13)7-9-5-3-4-6-11(9)12/h3-6H,7-8H2,1-2H3
InChIKey
CWXUCOIJSLPOCZ-UHFFFAOYSA-N
Compound name
4,4-dimethyl-1,3-dihydronaphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

174.10446 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.11174 135.7
[M+Na]+ 197.09368 144.4
[M-H]- 173.09718 140.6
[M+NH4]+ 192.13828 159.5
[M+K]+ 213.06762 141.6
[M+H-H2O]+ 157.10172 130.6
[M+HCOO]- 219.10266 156.8
[M+CH3COO]- 233.11831 181.4
[M+Na-2H]- 195.07913 143.4
[M]+ 174.10391 134.4
[M]- 174.10501 134.4
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