CID 212062

Dtxsid30946649

Structural Information

Molecular Formula

C₁₁H₁₃NO₄

SMILES

CN1C[C@H](C2=C([C@H]1C(=O)O)C=CC(=C2)O)O

InChI

InChI=1S/C11H13NO4/c1-12-5-9(14)8-4-6(13)2-3-7(8)10(12)11(15)16/h2-4,9-10,13-14H,5H2,1H3,(H,15,16)/t9-,10+/m1/s1

InChIKey

VSSKFNRRWHWEJV-ZJUUUORDSA-N

Compound name

(1S,4S)-4,6-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.08446 Da
Monoisotopic Mass: -2.2
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]+	224.091736	146.9
[M+Na]+	246.073678	155.0
[M-H]-	222.077184	146.5
[M+NH4]+	241.118283	163.3
[M+K]+	262.047618	151.8
[M+H-H2O]+	206.081720	141.3
[M+HCOO]-	268.082661	161.9
[M+CH3COO]-	282.098311	184.0
[M+Na-2H]-	244.059126	150.1
[M]+	223.08391142	144.6
[M]-	223.08500858	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.