CID 30022

20225-99-4

Structural Information

Molecular Formula
C18H15NO4
SMILES
CC1CC2=CC3=C(C=C2C(=N1)C4=CC5=C(C=C4)OCO5)OCO3
InChI
InChI=1S/C18H15NO4/c1-10-4-12-6-16-17(23-9-22-16)7-13(12)18(19-10)11-2-3-14-15(5-11)21-8-20-14/h2-3,5-7,10H,4,8-9H2,1H3
InChIKey
OPCMKMMPNMZDSB-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-yl)-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.1001 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10738 166.8
[M+Na]+ 332.08932 176.6
[M-H]- 308.09282 177.8
[M+NH4]+ 327.13392 181.4
[M+K]+ 348.06326 176.6
[M+H-H2O]+ 292.09736 161.4
[M+HCOO]- 354.09830 181.8
[M+CH3COO]- 368.11395 179.4
[M+Na-2H]- 330.07477 171.0
[M]+ 309.09955 171.0
[M]- 309.10065 171.0
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.