CID 2775543

251097-65-1

Structural Information

Molecular Formula
C13H16F3NO4S
SMILES
CC(C)CC(C(=O)O)NS(=O)(=O)C1=CC=CC(=C1)C(F)(F)F
InChI
InChI=1S/C13H16F3NO4S/c1-8(2)6-11(12(18)19)17-22(20,21)10-5-3-4-9(7-10)13(14,15)16/h3-5,7-8,11,17H,6H2,1-2H3,(H,18,19)
InChIKey
PGVOZRMIHHGLDI-UHFFFAOYSA-N
Compound name
4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

339.07523 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.08251 169.4
[M+Na]+ 362.06445 174.8
[M-H]- 338.06795 167.3
[M+NH4]+ 357.10905 181.9
[M+K]+ 378.03839 171.6
[M+H-H2O]+ 322.07249 160.7
[M+HCOO]- 384.07343 178.9
[M+CH3COO]- 398.08908 207.2
[M+Na-2H]- 360.04990 169.2
[M]+ 339.07468 167.7
[M]- 339.07578 167.7
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

patents stripe