CID 10443640

Chembl137762

Structural Information

Molecular Formula
C9H7NO6
SMILES
C1=CC(=C(C(=C1/C=C/C(=O)O)[N+](=O)[O-])O)O
InChI
InChI=1S/C9H7NO6/c11-6-3-1-5(2-4-7(12)13)8(9(6)14)10(15)16/h1-4,11,14H,(H,12,13)/b4-2+
InChIKey
YVHYIRDQBLOLCJ-DUXPYHPUSA-N
Compound name
(E)-3-(3,4-dihydroxy-2-nitrophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

225.02734 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.03462 141.9
[M+Na]+ 248.01656 149.4
[M-H]- 224.02006 142.3
[M+NH4]+ 243.06116 157.3
[M+K]+ 263.99050 142.6
[M+H-H2O]+ 208.02460 141.2
[M+HCOO]- 270.02554 163.3
[M+CH3COO]- 284.04119 174.6
[M+Na-2H]- 246.00201 146.9
[M]+ 225.02679 139.7
[M]- 225.02789 139.7
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

No patent data available for this compound.