CID 2770905

(2-acetyl-1,2-dihydroisoquinolin-1-yl)acetic acid

Structural Information

Molecular Formula
C13H13NO3
SMILES
CC(=O)N1C=CC2=CC=CC=C2C1CC(=O)O
InChI
InChI=1S/C13H13NO3/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13(16)17/h2-7,12H,8H2,1H3,(H,16,17)
InChIKey
OVJMQMJXWCLLKF-UHFFFAOYSA-N
Compound name
2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

231.08954 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09682 149.8
[M+Na]+ 254.07876 157.2
[M-H]- 230.08226 151.6
[M+NH4]+ 249.12336 166.8
[M+K]+ 270.05270 154.3
[M+H-H2O]+ 214.08680 143.1
[M+HCOO]- 276.08774 167.7
[M+CH3COO]- 290.10339 189.1
[M+Na-2H]- 252.06421 154.0
[M]+ 231.08899 149.5
[M]- 231.09009 149.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe