CID 12283214

5-methoxy-3,3-dimethyl-2,3-dihydro-1h-inden-1-one

Structural Information

Molecular Formula
C12H14O2
SMILES
CC1(CC(=O)C2=C1C=C(C=C2)OC)C
InChI
InChI=1S/C12H14O2/c1-12(2)7-11(13)9-5-4-8(14-3)6-10(9)12/h4-6H,7H2,1-3H3
InChIKey
VQJNJGBSRXLRSA-UHFFFAOYSA-N
Compound name
5-methoxy-3,3-dimethyl-2H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

190.09938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10666 138.7
[M+Na]+ 213.08860 149.3
[M-H]- 189.09210 144.2
[M+NH4]+ 208.13320 164.0
[M+K]+ 229.06254 146.7
[M+H-H2O]+ 173.09664 134.5
[M+HCOO]- 235.09758 162.2
[M+CH3COO]- 249.11323 184.2
[M+Na-2H]- 211.07405 144.4
[M]+ 190.09883 141.5
[M]- 190.09993 141.5
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