CID 57781109

952494-13-2

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CC1(C(C2=CC=CC=C2C(=O)N1)C(=O)O)C

InChI

InChI=1S/C12H13NO3/c1-12(2)9(11(15)16)7-5-3-4-6-8(7)10(14)13-12/h3-6,9H,1-2H3,(H,13,14)(H,15,16)

InChIKey

HICSDSQZNQNYHJ-UHFFFAOYSA-N

Compound name

3,3-dimethyl-1-oxo-2,4-dihydroisoquinoline-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 219.08954 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]+	220.096816	146.8
[M+Na]+	242.078758	155.4
[M-H]-	218.082264	147.6
[M+NH4]+	237.123363	165.8
[M+K]+	258.052698	151.7
[M+H-H2O]+	202.086800	141.4
[M+HCOO]-	264.087741	163.0
[M+CH3COO]-	278.103391	184.6
[M+Na-2H]-	240.064206	151.7
[M]+	219.08899142	144.4
[M]-	219.09008858	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe