CID 12969787

5-iodo-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-one

Structural Information

Molecular Formula
C11H11IO2
SMILES
COC1=C(C2=C(C=C1)C(=O)CCC2)I
InChI
InChI=1S/C11H11IO2/c1-14-10-6-5-7-8(11(10)12)3-2-4-9(7)13/h5-6H,2-4H2,1H3
InChIKey
ADSKUECQOUAYQU-UHFFFAOYSA-N
Compound name
5-iodo-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.98038 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.98766 144.0
[M+Na]+ 324.96960 145.5
[M-H]- 300.97310 141.5
[M+NH4]+ 320.01420 159.9
[M+K]+ 340.94354 148.9
[M+H-H2O]+ 284.97764 134.7
[M+HCOO]- 346.97858 160.3
[M+CH3COO]- 360.99423 193.3
[M+Na-2H]- 322.95505 138.3
[M]+ 301.97983 141.4
[M]- 301.98093 141.4
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

No patent data available for this compound.