CID 3137923

129761-47-3

Structural Information

Molecular Formula
C11H15NO4
SMILES
CC(C(=O)O)N1C(=O)C2CCCCC2C1=O
InChI
InChI=1S/C11H15NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h6-8H,2-5H2,1H3,(H,15,16)
InChIKey
GNMJZTJCEDYPIE-UHFFFAOYSA-N
Compound name
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

225.10011 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.10739 148.7
[M+Na]+ 248.08933 154.8
[M-H]- 224.09283 149.9
[M+NH4]+ 243.13393 167.6
[M+K]+ 264.06327 153.0
[M+H-H2O]+ 208.09737 143.4
[M+HCOO]- 270.09831 163.9
[M+CH3COO]- 284.11396 187.4
[M+Na-2H]- 246.07478 148.0
[M]+ 225.09956 145.3
[M]- 225.10066 145.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe