CID 23189849

Entacapone acid

Structural Information

Molecular Formula
C10H6N2O6
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)O)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C10H6N2O6/c11-4-6(10(15)16)1-5-2-7(12(17)18)9(14)8(13)3-5/h1-3,13-14H,(H,15,16)/b6-1+
InChIKey
XDDDOLQEZBJWFZ-LZCJLJQNSA-N
Compound name
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

250.02258 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.02986 150.3
[M+Na]+ 273.01180 159.8
[M+NH4]+ 268.05640 151.5
[M+K]+ 288.98574 156.8
[M-H]- 249.01530 142.5
[M+Na-2H]- 270.99725 150.0
[M]+ 250.02203 148.1
[M]- 250.02313 148.1
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