CID 734424

137247-86-0

Structural Information

Molecular Formula
C12H11NO4
SMILES
CC(C)N1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O
InChI
InChI=1S/C12H11NO4/c1-6(2)13-10(14)8-4-3-7(12(16)17)5-9(8)11(13)15/h3-6H,1-2H3,(H,16,17)
InChIKey
XZSFFEYOFGFERR-UHFFFAOYSA-N
Compound name
1,3-dioxo-2-propan-2-ylisoindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

233.0688 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07608 147.6
[M+Na]+ 256.05802 157.3
[M-H]- 232.06152 150.4
[M+NH4]+ 251.10262 166.8
[M+K]+ 272.03196 154.7
[M+H-H2O]+ 216.06606 142.3
[M+HCOO]- 278.06700 167.0
[M+CH3COO]- 292.08265 190.5
[M+Na-2H]- 254.04347 148.7
[M]+ 233.06825 149.4
[M]- 233.06935 149.4
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