CID 15527939

4-hydroxy-3-methoxy-5-nitrobenzoic acid

Structural Information

Molecular Formula
C8H7NO6
SMILES
COC1=CC(=CC(=C1O)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)
InChIKey
AEDVAGWYAKIOIM-UHFFFAOYSA-N
Compound name
4-hydroxy-3-methoxy-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

213.02734 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.03462 137.9
[M+Na]+ 236.01656 145.9
[M-H]- 212.02006 139.8
[M+NH4]+ 231.06116 154.5
[M+K]+ 251.99050 140.8
[M+H-H2O]+ 196.02460 137.1
[M+HCOO]- 258.02554 160.9
[M+CH3COO]- 272.04119 175.8
[M+Na-2H]- 234.00201 143.8
[M]+ 213.02679 138.0
[M]- 213.02789 138.0
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