CID 12401177

7-aminoisochroman-1-one

Structural Information

Molecular Formula

SMILES

C1COC(=O)C2=C1C=CC(=C2)N

InChI

InChI=1S/C9H9NO2/c10-7-2-1-6-3-4-12-9(11)8(6)5-7/h1-2,5H,3-4,10H2

InChIKey

HWASVJTYFOHEMY-UHFFFAOYSA-N

Compound name

7-amino-3,4-dihydroisochromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 163.06332 Da
Monoisotopic Mass: 1.1
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]+	164.07060	130.1
[M+Na]+	186.05254	138.4
[M-H]-	162.05604	135.1
[M+NH4]+	181.09714	150.3
[M+K]+	202.02648	137.1
[M+H-H2O]+	146.06058	124.4
[M+HCOO]-	208.06152	151.9
[M+CH3COO]-	222.07717	179.1
[M+Na-2H]-	184.03799	138.5
[M]+	163.06277	127.9
[M]-	163.06387	127.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe