CID 169502240

Pirfenidone cysteine adduct

Structural Information

Molecular Formula

C₁₅H₁₆N₂O₃S

SMILES

C1=CC=C(C=C1)N2C=C(C=CC2=O)CSCC(C(=O)O)N

InChI

InChI=1S/C15H16N2O3S/c16-13(15(19)20)10-21-9-11-6-7-14(18)17(8-11)12-4-2-1-3-5-12/h1-8,13H,9-10,16H2,(H,19,20)

InChIKey

YIHCZFJFPPHZIZ-UHFFFAOYSA-N

Compound name

2-amino-3-[(6-oxo-1-phenyl-3-pyridinyl)methylsulfanyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 304.08817 Da
Monoisotopic Mass: -1.6
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]+	305.095446	168.1
[M+Na]+	327.077388	174.5
[M-H]-	303.080894	171.6
[M+NH4]+	322.121993	180.6
[M+K]+	343.051328	169.3
[M+H-H2O]+	287.085430	159.8
[M+HCOO]-	349.086371	183.4
[M+CH3COO]-	363.102021	201.9
[M+Na-2H]-	325.062836	168.4
[M]+	304.08762142	169.0
[M]-	304.08871858	169.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.