CID 52641

73837-59-9

Structural Information

Molecular Formula
C17H12N2O7
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)C(CC3=CC(=C(C=C3)O)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C17H12N2O7/c20-14-6-5-9(7-12(14)19(25)26)8-13(17(23)24)18-15(21)10-3-1-2-4-11(10)16(18)22/h1-7,13,20H,8H2,(H,23,24)
InChIKey
DPWOSPPSFSUKHY-UHFFFAOYSA-N
Compound name
2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

356.06445 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.07173 175.6
[M+Na]+ 379.05367 181.5
[M-H]- 355.05717 180.0
[M+NH4]+ 374.09827 186.9
[M+K]+ 395.02761 174.1
[M+H-H2O]+ 339.06171 172.7
[M+HCOO]- 401.06265 193.9
[M+CH3COO]- 415.07830 203.6
[M+Na-2H]- 377.03912 178.0
[M]+ 356.06390 174.8
[M]- 356.06500 174.8
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