CID 5316902

4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one

Structural Information

Molecular Formula
C12H14O
SMILES
CC1CCC(=O)C2=C1C=CC(=C2)C
InChI
InChI=1S/C12H14O/c1-8-3-5-10-9(2)4-6-12(13)11(10)7-8/h3,5,7,9H,4,6H2,1-2H3
InChIKey
SQESYXTWWGWCFK-UHFFFAOYSA-N
Compound name
4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

174.10446 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.11174 135.1
[M+Na]+ 197.09368 143.8
[M-H]- 173.09718 140.0
[M+NH4]+ 192.13828 157.2
[M+K]+ 213.06762 140.8
[M+H-H2O]+ 157.10172 129.8
[M+HCOO]- 219.10266 156.2
[M+CH3COO]- 233.11831 183.1
[M+Na-2H]- 195.07913 141.1
[M]+ 174.10391 133.9
[M]- 174.10501 133.9
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