CID 220094

4,7-dimethyl-1-indanone

Structural Information

Molecular Formula
C11H12O
SMILES
CC1=C2CCC(=O)C2=C(C=C1)C
InChI
InChI=1S/C11H12O/c1-7-3-4-8(2)11-9(7)5-6-10(11)12/h3-4H,5-6H2,1-2H3
InChIKey
GCZQTQUHBZZQAC-UHFFFAOYSA-N
Compound name
4,7-dimethyl-2,3-dihydroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

177
Patents

160.08882 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.096096 131.6
[M+Na]+ 183.078038 141.7
[M-H]- 159.081544 136.9
[M+NH4]+ 178.122643 156.1
[M+K]+ 199.051978 138.8
[M+H-H2O]+ 143.086080 127.1
[M+HCOO]- 205.087021 155.2
[M+CH3COO]- 219.102671 179.7
[M+Na-2H]- 181.063486 136.6
[M]+ 160.08827142 132.2
[M]- 160.08936858 132.2
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