CID 28288

5-(1,1-dimethylpentyl)-7-methyl-1,3-dioxolo(4,5-g)isoquinoline hydrochloride

Structural Information

Molecular Formula
C18H23NO2
SMILES
CCCCC(C)(C)C1=NC(=CC2=CC3=C(C=C21)OCO3)C
InChI
InChI=1S/C18H23NO2/c1-5-6-7-18(3,4)17-14-10-16-15(20-11-21-16)9-13(14)8-12(2)19-17/h8-10H,5-7,11H2,1-4H3
InChIKey
YJMARFCQZPJJEC-UHFFFAOYSA-N
Compound name
7-methyl-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

285.17288 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.18016 170.4
[M+Na]+ 308.16210 179.1
[M-H]- 284.16560 175.7
[M+NH4]+ 303.20670 186.8
[M+K]+ 324.13604 177.1
[M+H-H2O]+ 268.17014 164.0
[M+HCOO]- 330.17108 186.5
[M+CH3COO]- 344.18673 204.4
[M+Na-2H]- 306.14755 176.2
[M]+ 285.17233 175.5
[M]- 285.17343 175.5
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.