CID 5747973

Methyl 3,4-dihydroxy-5-nitrobenzoate

Structural Information

Molecular Formula
C8H7NO6
SMILES
COC(=O)C1=CC(=C(C(=C1)O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO6/c1-15-8(12)4-2-5(9(13)14)7(11)6(10)3-4/h2-3,10-11H,1H3
InChIKey
NJDBUIWQZVNVNW-UHFFFAOYSA-N
Compound name
methyl 3,4-dihydroxy-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

213.02734 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.03462 139.9
[M+Na]+ 236.01656 151.4
[M+NH4]+ 231.06116 145.6
[M+K]+ 251.99050 151.2
[M-H]- 212.02006 140.3
[M+Na-2H]- 234.00201 143.5
[M]+ 213.02679 141.2
[M]- 213.02789 141.2
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