CID 5748958

3,4-dihydroxy-5-nitrobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

49
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

literature stripe

Patent stripe

patents stripe