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
4
Annotation Hits

56
References

11374
Patents

169.0375 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.04478 131.2
[M+Na]+ 192.02672 139.0
[M-H]- 168.03022 131.6
[M+NH4]+ 187.07132 149.4
[M+K]+ 208.00066 136.9
[M+H-H2O]+ 152.03476 126.0
[M+HCOO]- 214.03570 152.9
[M+CH3COO]- 228.05135 172.7
[M+Na-2H]- 190.01217 136.5
[M]+ 169.03695 129.0
[M]- 169.03805 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