CID 414143

Nsc55512

Structural Information

Molecular Formula
C17H14NO3
SMILES
C1=CC=C2C=[N+](C=CC2=C1)CC(=O)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C17H13NO3/c19-15-6-5-13(9-16(15)20)17(21)11-18-8-7-12-3-1-2-4-14(12)10-18/h1-10H,11H2,(H-,19,20,21)/p+1
InChIKey
XGDIQJJIBITSKH-UHFFFAOYSA-O
Compound name
1-(3,4-dihydroxyphenyl)-2-isoquinolin-2-ium-2-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.09738 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.10466 165.7
[M+Na]+ 303.08660 173.6
[M-H]- 279.09010 170.0
[M+NH4]+ 298.13120 179.4
[M+K]+ 319.06054 162.7
[M+H-H2O]+ 263.09464 160.1
[M+HCOO]- 325.09558 183.8
[M+CH3COO]- 339.11123 189.2
[M+Na-2H]- 301.07205 173.3
[M]+ 280.09683 164.2
[M]- 280.09793 164.2
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.