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
4
Annotation Hits

60
References

582
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

literature stripe

Patent stripe

patents stripe