CID 130607680

2679949-37-0

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₂

SMILES

C1[C@H](NCC2=C1C(=CC=C2)Cl)C(=O)O

InChI

InChI=1S/C10H10ClNO2/c11-8-3-1-2-6-5-12-9(10(13)14)4-7(6)8/h1-3,9,12H,4-5H2,(H,13,14)/t9-/m0/s1

InChIKey

VLDJZMKXAZDJMJ-VIFPVBQESA-N

Compound name

(3S)-5-chloro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 211.04001 Da
Monoisotopic Mass: -0.7
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]+	212.047286	141.5
[M+Na]+	234.029228	149.6
[M-H]-	210.032734	141.7
[M+NH4]+	229.073833	159.6
[M+K]+	250.003168	144.4
[M+H-H2O]+	194.037270	136.4
[M+HCOO]-	256.038211	153.5
[M+CH3COO]-	270.053861	180.2
[M+Na-2H]-	232.014676	146.6
[M]+	211.03946142	138.9
[M]-	211.04055858	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.