CID 2303227

(3s)-2-acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CC(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O

InChI

InChI=1S/C12H13NO3/c1-8(14)13-7-10-5-3-2-4-9(10)6-11(13)12(15)16/h2-5,11H,6-7H2,1H3,(H,15,16)/t11-/m0/s1

InChIKey

CNBQGXOEOOVTPA-NSHDSACASA-N

Compound name

(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 7
Patents: 219.08954 Da
Monoisotopic Mass: 0.9
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]+	220.096816	146.6
[M+Na]+	242.078758	153.4
[M-H]-	218.082264	148.2
[M+NH4]+	237.123363	164.0
[M+K]+	258.052698	150.9
[M+H-H2O]+	202.086800	140.1
[M+HCOO]-	264.087741	163.3
[M+CH3COO]-	278.103391	186.5
[M+Na-2H]-	240.064206	150.3
[M]+	219.08899142	144.5
[M]-	219.09008858	144.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe