CID 20589

Isoquinolinium, 2-ethyl-5-hydroxy-, bromide

Structural Information

Molecular Formula

C₁₁H₁₂NO

SMILES

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

InChI

InChI=1S/C11H11NO/c1-2-12-7-6-10-9(8-12)4-3-5-11(10)13/h3-8H,2H2,1H3/p+1

InChIKey

KBDXAKIUXPGECS-UHFFFAOYSA-O

Compound name

2-ethylisoquinolin-2-ium-5-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 174.09189 Da
Monoisotopic Mass: 2.2
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]+	175.099166	136.6
[M+Na]+	197.081108	146.0
[M-H]-	173.084614	139.3
[M+NH4]+	192.125713	156.2
[M+K]+	213.055048	136.9
[M+H-H2O]+	157.089150	133.1
[M+HCOO]-	219.090091	157.6
[M+CH3COO]-	233.105741	172.4
[M+Na-2H]-	195.066556	147.4
[M]+	174.09134142	135.7
[M]-	174.09243858	135.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe