CID 2120

Alrestatin

Structural Information

Molecular Formula
C14H9NO4
SMILES
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CC(=O)O
InChI
InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
InChIKey
GCUCIFQCGJIRNT-UHFFFAOYSA-N
Compound name
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

60
References

699
Patents

255.05316 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.06044 152.6
[M+Na]+ 278.04238 161.8
[M-H]- 254.04588 155.0
[M+NH4]+ 273.08698 169.9
[M+K]+ 294.01632 157.9
[M+H-H2O]+ 238.05042 145.6
[M+HCOO]- 300.05136 169.7
[M+CH3COO]- 314.06701 195.3
[M+Na-2H]- 276.02783 158.8
[M]+ 255.05261 154.1
[M]- 255.05371 154.1
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.