CID 3505109

4-nitrocatechol

Structural Information

Molecular Formula
C6H5NO4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])O)O
InChI
InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
InChIKey
XJNPNXSISMKQEX-UHFFFAOYSA-N
Compound name
4-nitrobenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

151
References

2474
Patents

155.02185 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.02913 125.6
[M+Na]+ 178.01107 138.5
[M+NH4]+ 173.05567 133.3
[M+K]+ 193.98501 136.7
[M-H]- 154.01457 127.6
[M+Na-2H]- 175.99652 131.4
[M]+ 155.02130 127.7
[M]- 155.02240 127.7
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