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 138.4
[M+Na]+ 203.00632 148.8
[M-H]- 179.00982 140.1
[M+NH4]+ 198.05092 154.7
[M+K]+ 218.98026 142.7
[M+H-H2O]+ 163.01436 131.1
[M+HCOO]- 225.01530 158.4
[M+CH3COO]- 239.03095 183.3
[M+Na-2H]- 200.99177 144.5
[M]+ 180.01655 131.7
[M]- 180.01765 131.7
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