CID 840411

15728-05-9

Structural Information

Molecular Formula
C11H8N2O6
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)N(C2=O)CCC(=O)O
InChI
InChI=1S/C11H8N2O6/c14-8(15)4-5-12-10(16)6-2-1-3-7(13(18)19)9(6)11(12)17/h1-3H,4-5H2,(H,14,15)
InChIKey
PGIXCCWHKPRJEG-UHFFFAOYSA-N
Compound name
3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

264.03824 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.045516 151.9
[M+Na]+ 287.027458 160.1
[M-H]- 263.030964 154.6
[M+NH4]+ 282.072063 168.4
[M+K]+ 303.001398 153.7
[M+H-H2O]+ 247.035500 150.6
[M+HCOO]- 309.036441 173.5
[M+CH3COO]- 323.052091 187.4
[M+Na-2H]- 285.012906 156.9
[M]+ 264.03769142 152.3
[M]- 264.03878858 152.3
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