CID 707457

2-ethyl-1,3-dioxoisoindoline-5-carboxylic acid

Structural Information

Molecular Formula
C11H9NO4
SMILES
CCN1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O
InChI
InChI=1S/C11H9NO4/c1-2-12-9(13)7-4-3-6(11(15)16)5-8(7)10(12)14/h3-5H,2H2,1H3,(H,15,16)
InChIKey
FMHDMAFJLDZEKG-UHFFFAOYSA-N
Compound name
2-ethyl-1,3-dioxoisoindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

11
Patents

219.05316 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.06044 143.2
[M+Na]+ 242.04238 153.5
[M-H]- 218.04588 146.0
[M+NH4]+ 237.08698 162.9
[M+K]+ 258.01632 150.7
[M+H-H2O]+ 202.05042 137.9
[M+HCOO]- 264.05136 163.8
[M+CH3COO]- 278.06701 186.5
[M+Na-2H]- 240.02783 145.9
[M]+ 219.05261 145.2
[M]- 219.05371 145.2
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