CID 223584

6-nitrophthalide

Structural Information

Molecular Formula
C8H5NO4
SMILES
C1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O1
InChI
InChI=1S/C8H5NO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3H,4H2
InChIKey
RNWGZXAHUPFXLL-UHFFFAOYSA-N
Compound name
6-nitro-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

287
Patents

179.02185 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.02913 131.2
[M+Na]+ 202.01107 144.1
[M+NH4]+ 197.05567 139.8
[M+K]+ 217.98501 143.5
[M-H]- 178.01457 135.3
[M+Na-2H]- 199.99652 135.9
[M]+ 179.02130 134.0
[M]- 179.02240 134.0
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