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 138.1
[M+Na]+ 236.01656 146.2
[M-H]- 212.02006 140.1
[M+NH4]+ 231.06116 154.8
[M+K]+ 251.99050 141.1
[M+H-H2O]+ 196.02460 137.3
[M+HCOO]- 258.02554 161.2
[M+CH3COO]- 272.04119 175.1
[M+Na-2H]- 234.00201 144.0
[M]+ 213.02679 138.1
[M]- 213.02789 138.1
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