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]+ 272.164506 165.3
[M+Na]+ 294.146448 173.5
[M-H]- 270.149954 170.4
[M+NH4]+ 289.191053 181.9
[M+K]+ 310.120388 171.7
[M+H-H2O]+ 254.154490 158.8
[M+HCOO]- 316.155431 181.8
[M+CH3COO]- 330.171081 200.2
[M+Na-2H]- 292.131896 172.3
[M]+ 271.15668142 169.7
[M]- 271.15777858 169.7
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.