CID 129318112

201668-33-9

Structural Information

Molecular Formula
C13H16FNO4S
SMILES
CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)CC(=O)O
InChI
InChI=1S/C13H16FNO4S/c1-9(2)15(11-5-3-10(14)4-6-11)12(16)7-20(19)8-13(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKey
JCMMUCVPUOXQDO-UHFFFAOYSA-N
Compound name
2-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfinylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.0784 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08568 165.5
[M+Na]+ 324.06762 170.1
[M-H]- 300.07112 167.3
[M+NH4]+ 319.11222 180.1
[M+K]+ 340.04156 168.6
[M+H-H2O]+ 284.07566 157.6
[M+HCOO]- 346.07660 179.5
[M+CH3COO]- 360.09225 205.3
[M+Na-2H]- 322.05307 162.3
[M]+ 301.07785 167.9
[M]- 301.07895 167.9
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.