CID 28286

17105-22-5

Structural Information

Molecular Formula
C16H19NO2
SMILES
CCC(C)CC1=NC(=CC2=CC3=C(C=C21)OCO3)C
InChI
InChI=1S/C16H19NO2/c1-4-10(2)5-14-13-8-16-15(18-9-19-16)7-12(13)6-11(3)17-14/h6-8,10H,4-5,9H2,1-3H3
InChIKey
QIIJBKZSZHHVSE-UHFFFAOYSA-N
Compound name
7-methyl-5-(2-methylbutyl)-[1,3]dioxolo[4,5-g]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.14157 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.148846 160.9
[M+Na]+ 280.130788 169.7
[M-H]- 256.134294 166.3
[M+NH4]+ 275.175393 178.2
[M+K]+ 296.104728 168.1
[M+H-H2O]+ 240.138830 154.2
[M+HCOO]- 302.139771 178.2
[M+CH3COO]- 316.155421 173.3
[M+Na-2H]- 278.116236 165.6
[M]+ 257.14102142 165.1
[M]- 257.14211858 165.1
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.