CID 28173

5-(1,1-dimethylpentyl)-1,3-dioxolo(4,5-g)isoquinoline hydrochloride

Structural Information

Molecular Formula
C17H21NO2
SMILES
CCCCC(C)(C)C1=NC=CC2=CC3=C(C=C21)OCO3
InChI
InChI=1S/C17H21NO2/c1-4-5-7-17(2,3)16-13-10-15-14(19-11-20-15)9-12(13)6-8-18-16/h6,8-10H,4-5,7,11H2,1-3H3
InChIKey
PXZXZTHETMLTHI-UHFFFAOYSA-N
Compound name
5-(2-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.15723 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.16451 163.6
[M+Na]+ 294.14645 177.0
[M+NH4]+ 289.19105 172.4
[M+K]+ 310.12039 172.1
[M-H]- 270.14995 168.3
[M+Na-2H]- 292.13190 167.5
[M]+ 271.15668 167.1
[M]- 271.15778 167.1
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.