CID 135493881

Nsc666241

Structural Information

Molecular Formula
C18H15NO4
SMILES
C1=CC=C(C=C1)CCOC(=O)C2=CC3=CC(=C(C=C3C=N2)O)O
InChI
InChI=1S/C18H15NO4/c20-16-9-13-8-15(19-11-14(13)10-17(16)21)18(22)23-7-6-12-4-2-1-3-5-12/h1-5,8-11,20-21H,6-7H2
InChIKey
PRERNMUODHRHKS-UHFFFAOYSA-N
Compound name
2-phenylethyl 6,7-dihydroxyisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.1001 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10738 170.3
[M+Na]+ 332.08932 178.0
[M-H]- 308.09282 174.2
[M+NH4]+ 327.13392 183.1
[M+K]+ 348.06326 173.1
[M+H-H2O]+ 292.09736 161.6
[M+HCOO]- 354.09830 188.6
[M+CH3COO]- 368.11395 200.8
[M+Na-2H]- 330.07477 175.4
[M]+ 309.09955 171.7
[M]- 309.10065 171.7
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.