CID 103663577

1695401-96-7

Structural Information

Molecular Formula
C14H16F3NO4S
SMILES
CC(C)(C)OC(=O)NC(C1=CC=C(C=C1)SC(F)(F)F)C(=O)O
InChI
InChI=1S/C14H16F3NO4S/c1-13(2,3)22-12(21)18-10(11(19)20)8-4-6-9(7-5-8)23-14(15,16)17/h4-7,10H,1-3H3,(H,18,21)(H,19,20)
InChIKey
KWVLNYLWJARMHN-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.07523 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.08251 174.8
[M+Na]+ 374.06445 179.8
[M-H]- 350.06795 172.6
[M+NH4]+ 369.10905 187.0
[M+K]+ 390.03839 177.0
[M+H-H2O]+ 334.07249 166.0
[M+HCOO]- 396.07343 183.8
[M+CH3COO]- 410.08908 208.9
[M+Na-2H]- 372.04990 174.1
[M]+ 351.07468 173.9
[M]- 351.07578 173.9
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.