CID 3485177

1009729-55-8

Structural Information

Molecular Formula
C12H14F3NO4S2
SMILES
CSCCC(C(=O)O)NS(=O)(=O)C1=CC=CC(=C1)C(F)(F)F
InChI
InChI=1S/C12H14F3NO4S2/c1-21-6-5-10(11(17)18)16-22(19,20)9-4-2-3-8(7-9)12(13,14)15/h2-4,7,10,16H,5-6H2,1H3,(H,17,18)
InChIKey
BGORJJLXLJKFMJ-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

357.03165 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.03893 171.8
[M+Na]+ 380.02087 177.1
[M-H]- 356.02437 168.8
[M+NH4]+ 375.06547 183.4
[M+K]+ 395.99481 171.6
[M+H-H2O]+ 340.02891 162.6
[M+HCOO]- 402.02985 176.8
[M+CH3COO]- 416.04550 207.6
[M+Na-2H]- 378.00632 171.8
[M]+ 357.03110 171.0
[M]- 357.03220 171.0
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.