CID 3045

Didox

Structural Information

Molecular Formula
C7H7NO4
SMILES
C1=CC(=C(C=C1C(=O)NO)O)O
InChI
InChI=1S/C7H7NO4/c9-5-2-1-4(3-6(5)10)7(11)8-12/h1-3,9-10,12H,(H,8,11)
InChIKey
QJMCKEPOKRERLN-UHFFFAOYSA-N
Compound name
N,3,4-trihydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

56
References

9854
Patents

169.0375 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.044776 131.2
[M+Na]+ 192.026718 139.0
[M-H]- 168.030224 131.6
[M+NH4]+ 187.071323 149.4
[M+K]+ 208.000658 136.9
[M+H-H2O]+ 152.034760 126.0
[M+HCOO]- 214.035701 152.9
[M+CH3COO]- 228.051351 172.7
[M+Na-2H]- 190.012166 136.5
[M]+ 169.03695142 129.0
[M]- 169.03804858 129.0
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