CID 230976

4-nitrophthalic anhydride

Structural Information

Molecular Formula
C8H3NO5
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)OC2=O
InChI
InChI=1S/C8H3NO5/c10-7-5-2-1-4(9(12)13)3-6(5)8(11)14-7/h1-3H
InChIKey
MMVIDXVHQANYAE-UHFFFAOYSA-N
Compound name
5-nitro-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

3489
Patents

193.00113 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.00841 132.6
[M+Na]+ 215.99035 142.3
[M-H]- 191.99385 138.8
[M+NH4]+ 211.03495 152.9
[M+K]+ 231.96429 137.7
[M+H-H2O]+ 175.99839 132.5
[M+HCOO]- 237.99933 157.8
[M+CH3COO]- 252.01498 175.2
[M+Na-2H]- 213.97580 141.8
[M]+ 193.00058 133.7
[M]- 193.00168 133.7
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