CID 2775542

250714-85-3

Structural Information

Molecular Formula
C12H14F3NO4S
SMILES
CC(C)C(C(=O)O)NS(=O)(=O)C1=CC=CC(=C1)C(F)(F)F
InChI
InChI=1S/C12H14F3NO4S/c1-7(2)10(11(17)18)16-21(19,20)9-5-3-4-8(6-9)12(13,14)15/h3-7,10,16H,1-2H3,(H,17,18)
InChIKey
KVNFXYSAEPLUHG-UHFFFAOYSA-N
Compound name
3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

325.05957 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.06685 164.9
[M+Na]+ 348.04879 170.7
[M-H]- 324.05229 163.0
[M+NH4]+ 343.09339 177.9
[M+K]+ 364.02273 167.7
[M+H-H2O]+ 308.05683 156.4
[M+HCOO]- 370.05777 174.7
[M+CH3COO]- 384.07342 204.3
[M+Na-2H]- 346.03424 165.1
[M]+ 325.05902 162.9
[M]- 325.06012 162.9
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

No patent data available for this compound.