CID 157875

Tmiq

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CN1CC(C2=CC(=C(C=C2C1)O)O)O

InChI

InChI=1S/C10H13NO3/c1-11-4-6-2-8(12)9(13)3-7(6)10(14)5-11/h2-3,10,12-14H,4-5H2,1H3

InChIKey

PIJDIPDQQMXWEM-UHFFFAOYSA-N

Compound name

2-methyl-3,4-dihydro-1H-isoquinoline-4,6,7-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 17
Patents: 195.08954 Da
Monoisotopic Mass: 0.0
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]+	196.09682	141.0
[M+Na]+	218.07876	149.7
[M-H]-	194.08226	140.7
[M+NH4]+	213.12336	158.9
[M+K]+	234.05270	146.1
[M+H-H2O]+	178.08680	135.6
[M+HCOO]-	240.08774	157.0
[M+CH3COO]-	254.10339	178.6
[M+Na-2H]-	216.06421	145.8
[M]+	195.08899	138.2
[M]-	195.09009	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe