CID 3507591

1,3-dioxo-2-(prop-2-en-1-yl)-2,3-dihydro-1h-isoindole-5-carboxylic acid

Structural Information

Molecular Formula
C12H9NO4
SMILES
C=CCN1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O
InChI
InChI=1S/C12H9NO4/c1-2-5-13-10(14)8-4-3-7(12(16)17)6-9(8)11(13)15/h2-4,6H,1,5H2,(H,16,17)
InChIKey
WVOXIWJWBBJKCZ-UHFFFAOYSA-N
Compound name
1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

34
Patents

231.05316 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.06044 146.5
[M+Na]+ 254.04238 156.7
[M-H]- 230.04588 149.2
[M+NH4]+ 249.08698 165.7
[M+K]+ 270.01632 153.0
[M+H-H2O]+ 214.05042 141.1
[M+HCOO]- 276.05136 167.0
[M+CH3COO]- 290.06701 188.8
[M+Na-2H]- 252.02783 148.8
[M]+ 231.05261 148.2
[M]- 231.05371 148.2
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