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

literature stripe

Patent stripe

patents stripe