CID 487616

1-ethyl-6,7-dihydroxyisoquinolinium chloride

Structural Information

Molecular Formula
C12H14NO2
SMILES
CCC1=[N+](C=CC2=CC(=C(C=C21)O)O)C
InChI
InChI=1S/C12H13NO2/c1-3-10-9-7-12(15)11(14)6-8(9)4-5-13(10)2/h4-7,15H,3H2,1-2H3/p+1
InChIKey
MYHWVALPVFQGAJ-UHFFFAOYSA-O
Compound name
1-ethyl-2-methylisoquinolin-2-ium-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

204.10245 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.10973 144.7
[M+Na]+ 227.09167 154.9
[M-H]- 203.09517 146.6
[M+NH4]+ 222.13627 162.9
[M+K]+ 243.06561 145.3
[M+H-H2O]+ 187.09971 141.5
[M+HCOO]- 249.10065 164.0
[M+CH3COO]- 263.11630 177.2
[M+Na-2H]- 225.07712 153.2
[M]+ 204.10190 144.5
[M]- 204.10300 144.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.