CID 42467

57553-29-4

Structural Information

Molecular Formula
C11H16NO2
SMILES
C[N+]1(CCC2=CC(=C(C=C2C1)O)O)C
InChI
InChI=1S/C11H15NO2/c1-12(2)4-3-8-5-10(13)11(14)6-9(8)7-12/h5-6H,3-4,7H2,1-2H3,(H-,13,14)/p+1
InChIKey
BQRIKFLUSSWVLE-UHFFFAOYSA-O
Compound name
2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.1181 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.125376 140.5
[M+Na]+ 217.107318 149.2
[M-H]- 193.110824 141.8
[M+NH4]+ 212.151923 160.9
[M+K]+ 233.081258 140.1
[M+H-H2O]+ 177.115360 138.1
[M+HCOO]- 239.116301 157.1
[M+CH3COO]- 253.131951 173.1
[M+Na-2H]- 215.092766 149.4
[M]+ 194.11755142 136.6
[M]- 194.11864858 136.6
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.