CID 135478626

146743-94-4

Structural Information

Molecular Formula

C₁₈H₁₆N₂O₃

SMILES

C1=CC=C(C=C1)CCNC(=O)C2=NC=C3C(=C2)C=CC(=C3O)O

InChI

InChI=1S/C18H16N2O3/c21-16-7-6-13-10-15(20-11-14(13)17(16)22)18(23)19-9-8-12-4-2-1-3-5-12/h1-7,10-11,21-22H,8-9H2,(H,19,23)

InChIKey

CEUNWOFTYKAWDL-UHFFFAOYSA-N

Compound name

7,8-dihydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 308.1161 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	309.12338	170.5
[M+Na]+	331.10532	177.4
[M-H]-	307.10882	174.2
[M+NH4]+	326.14992	183.0
[M+K]+	347.07926	171.9
[M+H-H2O]+	291.11336	161.7
[M+HCOO]-	353.11430	189.6
[M+CH3COO]-	367.12995	203.8
[M+Na-2H]-	329.09077	176.0
[M]+	308.11555	169.8
[M]-	308.11665	169.8

Literature stripe

literature stripe

Patent stripe

patents stripe