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]+ 308.18562 173.4
[M+Na]+ 330.16756 178.5
[M-H]- 306.17106 179.1
[M+NH4]+ 325.21216 188.5
[M+K]+ 346.14150 178.9
[M+H-H2O]+ 290.17560 165.7
[M+HCOO]- 352.17654 192.8
[M+CH3COO]- 366.19219 213.8
[M+Na-2H]- 328.15301 175.9
[M]+ 307.17779 178.8
[M]- 307.17889 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.