CID 2061

Tyrphostin 25

Structural Information

Molecular Formula

C₁₀H₆N₂O₃

SMILES

C1=C(C=C(C(=C1O)O)O)C=C(C#N)C#N

InChI

InChI=1S/C10H6N2O3/c11-4-7(5-12)1-6-2-8(13)10(15)9(14)3-6/h1-3,13-15H

InChIKey

YZOFLYUAQDJWKV-UHFFFAOYSA-N

Compound name

2-[(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 100
References: 644
Patents: 202.03784 Da
Monoisotopic Mass: 0.9
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]+	203.04512	166.6
[M+Na]+	225.02706	174.2
[M+NH4]+	220.07166	166.0
[M+K]+	241.00100	165.3
[M-H]-	201.03056	155.2
[M+Na-2H]-	223.01251	164.5
[M]+	202.03729	163.0
[M]-	202.03839	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe