CID 688550

(2s)-2-(1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl)butanoic acid

Structural Information

Molecular Formula
C12H11NO4
SMILES
CC[C@@H](C(=O)O)N1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C12H11NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h3-6,9H,2H2,1H3,(H,16,17)/t9-/m0/s1
InChIKey
URWCIQUEFSJOJG-VIFPVBQESA-N
Compound name
(2S)-2-(1,3-dioxoisoindol-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

233.0688 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.076076 148.4
[M+Na]+ 256.058018 157.1
[M-H]- 232.061524 150.8
[M+NH4]+ 251.102623 167.2
[M+K]+ 272.031958 154.5
[M+H-H2O]+ 216.066060 142.8
[M+HCOO]- 278.067001 167.8
[M+CH3COO]- 292.082651 189.2
[M+Na-2H]- 254.043466 150.1
[M]+ 233.06825142 149.8
[M]- 233.06934858 149.8
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