CID 27763

2-ethyl-5-hydroxyisoquinolinium acetate, bromide

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.10973 148.3
[M+Na]+ 239.09167 157.1
[M-H]- 215.09517 152.1
[M+NH4]+ 234.13627 166.6
[M+K]+ 255.06561 148.9
[M+H-H2O]+ 199.09971 144.0
[M+HCOO]- 261.10065 169.4
[M+CH3COO]- 275.11630 182.3
[M+Na-2H]- 237.07712 157.2
[M]+ 216.10190 149.8
[M]- 216.10300 149.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.