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-phenylpyridin-3-yl)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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09545 168.1
[M+Na]+ 327.07739 174.5
[M-H]- 303.08089 171.6
[M+NH4]+ 322.12199 180.6
[M+K]+ 343.05133 169.3
[M+H-H2O]+ 287.08543 159.8
[M+HCOO]- 349.08637 183.4
[M+CH3COO]- 363.10202 201.9
[M+Na-2H]- 325.06284 168.4
[M]+ 304.08762 169.0
[M]- 304.08872 169.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.