CID 27763

16232-80-7

Structural Information

Molecular Formula

C₁₃H₁₄NO₂

SMILES

CC[N+]1=CC2=C(C=C1)C(=CC=C2)OC(=O)C

InChI

InChI=1S/C13H14NO2/c1-3-14-8-7-12-11(9-14)5-4-6-13(12)16-10(2)15/h4-9H,3H2,1-2H3/q+1

InChIKey

KMFYMGNHQTZMGF-UHFFFAOYSA-N

Compound name

(2-ethylisoquinolin-2-ium-5-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 216.10245 Da
Monoisotopic Mass: 2.3
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]+	217.109726	148.3
[M+Na]+	239.091668	157.1
[M-H]-	215.095174	152.1
[M+NH4]+	234.136273	166.6
[M+K]+	255.065608	148.9
[M+H-H2O]+	199.099710	144.0
[M+HCOO]-	261.100651	169.4
[M+CH3COO]-	275.116301	182.3
[M+Na-2H]-	237.077116	157.2
[M]+	216.10190142	149.8
[M]-	216.10299858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.