CID 320322

1-carboxysalsoline

Structural Information

Molecular Formula

C₁₂H₁₅NO₄

SMILES

CC1(C2=CC(=C(C=C2CCN1)O)OC)C(=O)O

InChI

InChI=1S/C12H15NO4/c1-12(11(15)16)8-6-10(17-2)9(14)5-7(8)3-4-13-12/h5-6,13-14H,3-4H2,1-2H3,(H,15,16)

InChIKey

CJEFWISJWQNPSZ-UHFFFAOYSA-N

Compound name

6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 237.10011 Da
Monoisotopic Mass: -1.4
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]+	238.107386	151.8
[M+Na]+	260.089328	159.5
[M-H]-	236.092834	151.1
[M+NH4]+	255.133933	169.4
[M+K]+	276.063268	156.3
[M+H-H2O]+	220.097370	146.4
[M+HCOO]-	282.098311	166.4
[M+CH3COO]-	296.113961	185.3
[M+Na-2H]-	258.074776	156.3
[M]+	237.09956142	149.8
[M]-	237.10065858	149.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.