CID 21459105

Chembl137555

Structural Information

Molecular Formula
C9H7NO6
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)O)/C=C/C(=O)O
InChI
InChI=1S/C9H7NO6/c11-7-4-5(1-2-8(12)13)3-6(9(7)14)10(15)16/h1-4,11,14H,(H,12,13)/b2-1+
InChIKey
WIGNVYQMAXKHTQ-OWOJBTEDSA-N
Compound name
(E)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

225.02734 Da
Monoisotopic Mass

1.2
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

patents stripe