CID 765472

10264-75-2

Structural Information

Molecular Formula
C12H10N2O6
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)N(C2=O)CCCC(=O)O
InChI
InChI=1S/C12H10N2O6/c15-9(16)5-2-6-13-11(17)7-3-1-4-8(14(19)20)10(7)12(13)18/h1,3-4H,2,5-6H2,(H,15,16)
InChIKey
IXBWSNDGYRTQSF-UHFFFAOYSA-N
Compound name
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

278.0539 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.06118 156.8
[M+Na]+ 301.04312 164.5
[M-H]- 277.04662 159.2
[M+NH4]+ 296.08772 172.7
[M+K]+ 317.01706 157.8
[M+H-H2O]+ 261.05116 155.3
[M+HCOO]- 323.05210 177.9
[M+CH3COO]- 337.06775 190.4
[M+Na-2H]- 299.02857 161.2
[M]+ 278.05335 157.5
[M]- 278.05445 157.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe