CID 2725075

53009-13-5

Structural Information

Molecular Formula

C₁₃H₁₇NO₄

SMILES

COC1=C(C=C2C(NCCC2=C1)CC(=O)O)OC

InChI

InChI=1S/C13H17NO4/c1-17-11-5-8-3-4-14-10(7-13(15)16)9(8)6-12(11)18-2/h5-6,10,14H,3-4,7H2,1-2H3,(H,15,16)

InChIKey

UEXHGUMUCVTSNK-UHFFFAOYSA-N

Compound name

2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 251.11575 Da
Monoisotopic Mass: -1.5
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]+	252.123026	155.6
[M+Na]+	274.104968	162.2
[M-H]-	250.108474	155.7
[M+NH4]+	269.149573	171.2
[M+K]+	290.078908	159.3
[M+H-H2O]+	234.113010	148.9
[M+HCOO]-	296.113951	171.4
[M+CH3COO]-	310.129601	191.0
[M+Na-2H]-	272.090416	158.8
[M]+	251.11520142	155.3
[M]-	251.11629858	155.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe