CID 362983

Nsc627513

Structural Information

Molecular Formula
C18H17NO4
SMILES
COC1=C(C=CC(=C1)C2=NC=CC3=CC(=C(C=C32)OC)OC)O
InChI
InChI=1S/C18H17NO4/c1-21-15-9-12(4-5-14(15)20)18-13-10-17(23-3)16(22-2)8-11(13)6-7-19-18/h4-10,20H,1-3H3
InChIKey
LRNXVSLIRAGCPX-UHFFFAOYSA-N
Compound name
4-(6,7-dimethoxyisoquinolin-1-yl)-2-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.11575 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12303 171.6
[M+Na]+ 334.10497 181.5
[M-H]- 310.10847 177.5
[M+NH4]+ 329.14957 185.7
[M+K]+ 350.07891 177.6
[M+H-H2O]+ 294.11301 162.7
[M+HCOO]- 356.11395 192.2
[M+CH3COO]- 370.12960 206.1
[M+Na-2H]- 332.09042 176.7
[M]+ 311.11520 177.0
[M]- 311.11630 177.0
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.