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]+ 258.14885 160.9
[M+Na]+ 280.13079 169.7
[M-H]- 256.13429 166.3
[M+NH4]+ 275.17539 178.2
[M+K]+ 296.10473 168.1
[M+H-H2O]+ 240.13883 154.2
[M+HCOO]- 302.13977 178.2
[M+CH3COO]- 316.15542 173.3
[M+Na-2H]- 278.11624 165.6
[M]+ 257.14102 165.1
[M]- 257.14212 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.