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 165.3
[M+Na]+ 294.14645 173.5
[M-H]- 270.14995 170.4
[M+NH4]+ 289.19105 181.9
[M+K]+ 310.12039 171.7
[M+H-H2O]+ 254.15449 158.8
[M+HCOO]- 316.15543 181.8
[M+CH3COO]- 330.17108 200.2
[M+Na-2H]- 292.13190 172.3
[M]+ 271.15668 169.7
[M]- 271.15778 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.