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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	251.02986	157.5
[M+Na]+	273.01180	165.8
[M-H]-	249.01530	157.5
[M+NH4]+	268.05640	170.0
[M+K]+	288.98574	159.5
[M+H-H2O]+	233.01984	149.6
[M+HCOO]-	295.02078	174.0
[M+CH3COO]-	309.03643	192.2
[M+Na-2H]-	270.99725	159.6
[M]+	250.02203	149.8
[M]-	250.02313	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe