CID 2770878

18627-60-6

Structural Information

Molecular Formula
C11H8N2O6
SMILES
CC(C(=O)O)N1C(=O)C2=C(C1=O)C(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H8N2O6/c1-5(11(16)17)12-9(14)6-3-2-4-7(13(18)19)8(6)10(12)15/h2-5H,1H3,(H,16,17)
InChIKey
XQLVZKDDGLOAII-UHFFFAOYSA-N
Compound name
2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

264.03824 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.045516 151.2
[M+Na]+ 287.027458 159.2
[M-H]- 263.030964 154.0
[M+NH4]+ 282.072063 167.6
[M+K]+ 303.001398 153.3
[M+H-H2O]+ 247.035500 150.1
[M+HCOO]- 309.036441 171.8
[M+CH3COO]- 323.052091 188.2
[M+Na-2H]- 285.012906 155.1
[M]+ 264.03769142 151.0
[M]- 264.03878858 151.0
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