CID 688550

5203-11-2

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

15
Patents

233.0688 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07608 148.4
[M+Na]+ 256.05802 157.1
[M-H]- 232.06152 150.8
[M+NH4]+ 251.10262 167.2
[M+K]+ 272.03196 154.5
[M+H-H2O]+ 216.06606 142.8
[M+HCOO]- 278.06700 167.8
[M+CH3COO]- 292.08265 189.2
[M+Na-2H]- 254.04347 150.1
[M]+ 233.06825 149.8
[M]- 233.06935 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