CID 487628

1,2-dimethylisoquinolin-2-ium-6,7-diol

Structural Information

Molecular Formula
C11H12NO2
SMILES
CC1=[N+](C=CC2=CC(=C(C=C12)O)O)C
InChI
InChI=1S/C11H11NO2/c1-7-9-6-11(14)10(13)5-8(9)3-4-12(7)2/h3-6,14H,1-2H3/p+1
InChIKey
YPXWJMWQNYREIW-UHFFFAOYSA-O
Compound name
1,2-dimethylisoquinolin-2-ium-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

190.0868 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.09408 139.9
[M+Na]+ 213.07602 150.6
[M-H]- 189.07952 142.0
[M+NH4]+ 208.12062 158.6
[M+K]+ 229.04996 141.2
[M+H-H2O]+ 173.08406 137.0
[M+HCOO]- 235.08500 159.5
[M+CH3COO]- 249.10065 174.1
[M+Na-2H]- 211.06147 148.9
[M]+ 190.08625 139.4
[M]- 190.08735 139.4
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.