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 162.0
[M+Na]+ 334.03312 168.9
[M-H]- 310.03662 160.1
[M+NH4]+ 329.07772 175.7
[M+K]+ 350.00706 164.8
[M+H-H2O]+ 294.04116 153.3
[M+HCOO]- 356.04210 174.1
[M+CH3COO]- 370.05775 199.5
[M+Na-2H]- 332.01857 164.6
[M]+ 311.04335 160.7
[M]- 311.04445 160.7
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