CID 5748959

2,3-dihydroxy-5-nitrobenzonitrile

Structural Information

Molecular Formula
C7H4N2O4
SMILES
C1=C(C=C(C(=C1C#N)O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H4N2O4/c8-3-4-1-5(9(12)13)2-6(10)7(4)11/h1-2,10-11H
InChIKey
NNQAESZIAYMADQ-UHFFFAOYSA-N
Compound name
2,3-dihydroxy-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

180.0171 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.02438 133.8
[M+Na]+ 203.00632 145.7
[M+NH4]+ 198.05092 137.4
[M+K]+ 218.98026 140.8
[M-H]- 179.00982 128.2
[M+Na-2H]- 200.99177 136.3
[M]+ 180.01655 132.8
[M]- 180.01765 132.8
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