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

7
Patents

264.03824 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.04552 151.9
[M+Na]+ 287.02746 160.1
[M-H]- 263.03096 154.6
[M+NH4]+ 282.07206 168.4
[M+K]+ 303.00140 153.7
[M+H-H2O]+ 247.03550 150.6
[M+HCOO]- 309.03644 173.5
[M+CH3COO]- 323.05209 187.4
[M+Na-2H]- 285.01291 156.9
[M]+ 264.03769 152.3
[M]- 264.03879 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