CID 16227724

6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid

Structural Information

Molecular Formula
C12H12FNO3S
SMILES
C1C(NC(=O)C(S1)CC2=CC=CC=C2F)C(=O)O
InChI
InChI=1S/C12H12FNO3S/c13-8-4-2-1-3-7(8)5-10-11(15)14-9(6-18-10)12(16)17/h1-4,9-10H,5-6H2,(H,14,15)(H,16,17)
InChIKey
QCAFIHFRESDDIR-UHFFFAOYSA-N
Compound name
6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.0522 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.05948 156.3
[M+Na]+ 292.04142 162.7
[M-H]- 268.04492 157.3
[M+NH4]+ 287.08602 170.2
[M+K]+ 308.01536 157.6
[M+H-H2O]+ 252.04946 148.6
[M+HCOO]- 314.05040 166.5
[M+CH3COO]- 328.06605 190.0
[M+Na-2H]- 290.02687 155.2
[M]+ 269.05165 152.0
[M]- 269.05275 152.0
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.