CID 22775

3,4-dihydro-6,7-dihydroxy-2-amylisoquinolinium chloride

Structural Information

Molecular Formula
C14H20NO2
SMILES
CCCCC[N+]1=CC2=CC(=C(C=C2CC1)O)O
InChI
InChI=1S/C14H19NO2/c1-2-3-4-6-15-7-5-11-8-13(16)14(17)9-12(11)10-15/h8-10,17H,2-7H2,1H3/p+1
InChIKey
BVATYSKDXHUUNO-UHFFFAOYSA-O
Compound name
2-pentyl-3,4-dihydroisoquinolin-2-ium-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.1494 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.15668 155.8
[M+Na]+ 257.13862 163.1
[M-H]- 233.14212 156.4
[M+NH4]+ 252.18322 172.3
[M+K]+ 273.11256 153.2
[M+H-H2O]+ 217.14666 151.9
[M+HCOO]- 279.14760 172.9
[M+CH3COO]- 293.16325 182.4
[M+Na-2H]- 255.12407 162.8
[M]+ 234.14885 154.4
[M]- 234.14995 154.4
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.