CID 576490

2-(1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid

Structural Information

Molecular Formula
C11H9NO4
SMILES
C1C2=CC=CC=C2C(=O)N(C1=O)CC(=O)O
InChI
InChI=1S/C11H9NO4/c13-9-5-7-3-1-2-4-8(7)11(16)12(9)6-10(14)15/h1-4H,5-6H2,(H,14,15)
InChIKey
PNBCSFDZKNXAAK-UHFFFAOYSA-N
Compound name
2-(1,3-dioxo-4H-isoquinolin-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

219.05316 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.06044 142.9
[M+Na]+ 242.04238 151.5
[M-H]- 218.04588 144.9
[M+NH4]+ 237.08698 160.4
[M+K]+ 258.01632 148.7
[M+H-H2O]+ 202.05042 136.5
[M+HCOO]- 264.05136 161.4
[M+CH3COO]- 278.06701 185.8
[M+Na-2H]- 240.02783 147.8
[M]+ 219.05261 142.4
[M]- 219.05371 142.4
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