CID 11077036

80287-15-6

Structural Information

Molecular Formula
C17H21NO3
SMILES
CN1CCC2(C1=CC(=O)CC2)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10-11H,6-9H2,1-3H3
InChIKey
XPUOZJJNPJXFTD-UHFFFAOYSA-N
Compound name
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5-tetrahydroindol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

33
Patents

287.15213 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.159406 166.5
[M+Na]+ 310.141348 174.8
[M-H]- 286.144854 172.9
[M+NH4]+ 305.185953 186.0
[M+K]+ 326.115288 171.4
[M+H-H2O]+ 270.149390 159.1
[M+HCOO]- 332.150331 185.6
[M+CH3COO]- 346.165981 201.6
[M+Na-2H]- 308.126796 168.8
[M]+ 287.15158142 167.9
[M]- 287.15267858 167.9
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