CID 4681741

198069-08-8

Structural Information

Molecular Formula

C₁₄H₁₅NO₃

SMILES

CN1C(=CC2=CC=CC=C2C1=O)CCCC(=O)O

InChI

InChI=1S/C14H15NO3/c1-15-11(6-4-8-13(16)17)9-10-5-2-3-7-12(10)14(15)18/h2-3,5,7,9H,4,6,8H2,1H3,(H,16,17)

InChIKey

HBGCQDKHXFOLPK-UHFFFAOYSA-N

Compound name

4-(2-methyl-1-oxoisoquinolin-3-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 245.1052 Da
Monoisotopic Mass: 1.6
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]+	246.112476	153.2
[M+Na]+	268.094418	162.3
[M-H]-	244.097924	155.4
[M+NH4]+	263.139023	170.0
[M+K]+	284.068358	158.4
[M+H-H2O]+	228.102460	146.2
[M+HCOO]-	290.103401	173.1
[M+CH3COO]-	304.119051	192.8
[M+Na-2H]-	266.079866	158.2
[M]+	245.10465142	155.7
[M]-	245.10574858	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe