CID 1582749

85844-93-5

Structural Information

Molecular Formula
C11H12F3NO4S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NCCCC(=O)O)C(F)(F)F
InChI
InChI=1S/C11H12F3NO4S/c12-11(13,14)8-3-1-4-9(7-8)20(18,19)15-6-2-5-10(16)17/h1,3-4,7,15H,2,5-6H2,(H,16,17)
InChIKey
YMRXWPCWJDWPCO-UHFFFAOYSA-N
Compound name
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

311.0439 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05118 167.9
[M+Na]+ 334.03312 173.0
[M+NH4]+ 329.07772 170.6
[M+K]+ 350.00706 168.8
[M-H]- 310.03662 162.2
[M+Na-2H]- 332.01857 168.9
[M]+ 311.04335 166.8
[M]- 311.04445 166.8
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