CID 76859

3339-73-9

Structural Information

Molecular Formula
C11H9NO4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCC(=O)O
InChI
InChI=1S/C11H9NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h1-4H,5-6H2,(H,13,14)
InChIKey
DXXHRZUOTPMGEH-UHFFFAOYSA-N
Compound name
3-(1,3-dioxoisoindol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

522
Patents

219.05316 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.06044 143.8
[M+Na]+ 242.04238 153.2
[M-H]- 218.04588 146.2
[M+NH4]+ 237.08698 163.2
[M+K]+ 258.01632 150.3
[M+H-H2O]+ 202.05042 138.1
[M+HCOO]- 264.05136 164.5
[M+CH3COO]- 278.06701 185.3
[M+Na-2H]- 240.02783 147.1
[M]+ 219.05261 145.4
[M]- 219.05371 145.4
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