CID 76623

4-nitroresorcinol

Structural Information

Molecular Formula
C6H5NO4
SMILES
C1=CC(=C(C=C1O)O)[N+](=O)[O-]
InChI
InChI=1S/C6H5NO4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H
InChIKey
CYEZXDVLBGFROE-UHFFFAOYSA-N
Compound name
4-nitrobenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

316
Patents

155.02185 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.02913 124.9
[M+Na]+ 178.01107 133.3
[M-H]- 154.01457 126.8
[M+NH4]+ 173.05567 144.0
[M+K]+ 193.98501 127.5
[M+H-H2O]+ 138.01911 124.7
[M+HCOO]- 200.02005 149.1
[M+CH3COO]- 214.03570 164.3
[M+Na-2H]- 175.99652 133.4
[M]+ 155.02130 122.5
[M]- 155.02240 122.5
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