CID 13406835

2470280-42-1

Structural Information

Molecular Formula

C₁₀H₁₀BrNO₂

SMILES

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

InChI

InChI=1S/C10H10BrNO2/c11-8-2-1-6-4-9(10(13)14)12-5-7(6)3-8/h1-3,9,12H,4-5H2,(H,13,14)/t9-/m0/s1

InChIKey

MRRCQSLPXUIPDE-VIFPVBQESA-N

Compound name

(3S)-7-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 254.98949 Da
Monoisotopic Mass: -0.6
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]+	255.996766	147.7
[M+Na]+	277.978708	157.7
[M-H]-	253.982214	150.7
[M+NH4]+	273.023313	166.7
[M+K]+	293.952648	145.8
[M+H-H2O]+	237.986750	147.8
[M+HCOO]-	299.987691	162.1
[M+CH3COO]-	314.003341	186.7
[M+Na-2H]-	275.964156	153.9
[M]+	254.98894142	161.9
[M]-	254.99003858	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe