CID 135438270

Nsc666247

Structural Information

Molecular Formula
C18H15NO4
SMILES
C1=CC=C(C=C1)CCOC(=O)C2=NC=C3C(=C2)C=CC(=C3O)O
InChI
InChI=1S/C18H15NO4/c20-16-7-6-13-10-15(19-11-14(13)17(16)21)18(22)23-9-8-12-4-2-1-3-5-12/h1-7,10-11,20-21H,8-9H2
InChIKey
ORWANKRAKIEEAW-UHFFFAOYSA-N
Compound name
2-phenylethyl 7,8-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]+ 310.107376 170.3
[M+Na]+ 332.089318 178.0
[M-H]- 308.092824 174.2
[M+NH4]+ 327.133923 183.1
[M+K]+ 348.063258 173.1
[M+H-H2O]+ 292.097360 161.6
[M+HCOO]- 354.098301 188.6
[M+CH3COO]- 368.113951 200.8
[M+Na-2H]- 330.074766 175.4
[M]+ 309.09955142 171.7
[M]- 309.10064858 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.