CID 127998

Esonarimod

Structural Information

Molecular Formula
C14H16O4S
SMILES
CC1=CC=C(C=C1)C(=O)CC(CSC(=O)C)C(=O)O
InChI
InChI=1S/C14H16O4S/c1-9-3-5-11(6-4-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18)
InChIKey
YRSSFEUQNAXQMX-UHFFFAOYSA-N
Compound name
2-(acetylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

34
References

466
Patents

280.07693 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.08421 163.2
[M+Na]+ 303.06615 168.2
[M-H]- 279.06965 165.0
[M+NH4]+ 298.11075 178.5
[M+K]+ 319.04009 165.6
[M+H-H2O]+ 263.07419 156.8
[M+HCOO]- 325.07513 176.6
[M+CH3COO]- 339.09078 197.1
[M+Na-2H]- 301.05160 160.2
[M]+ 280.07638 166.7
[M]- 280.07748 166.7
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