CID 3053536

Brn 1390197

Structural Information

Molecular Formula
C17H25NO4
SMILES
CC(=O)CCN(C)CC1C2=CC(=C(C=C2CCO1)OC)OC
InChI
InChI=1S/C17H25NO4/c1-12(19)5-7-18(2)11-17-14-10-16(21-4)15(20-3)9-13(14)6-8-22-17/h9-10,17H,5-8,11H2,1-4H3
InChIKey
PYHUDQOHWUVZPK-UHFFFAOYSA-N
Compound name
4-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl-methylamino]butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.17834 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.185616 173.4
[M+Na]+ 330.167558 178.5
[M-H]- 306.171064 179.1
[M+NH4]+ 325.212163 188.5
[M+K]+ 346.141498 178.9
[M+H-H2O]+ 290.175600 165.7
[M+HCOO]- 352.176541 192.8
[M+CH3COO]- 366.192191 213.8
[M+Na-2H]- 328.153006 175.9
[M]+ 307.17779142 178.8
[M]- 307.17888858 178.8
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.